4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine

C148H164F12N34O12S3 — CID 163931045

IUPAC4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
SMILESCCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5c(cn4)CN(C)C5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N)cn4)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(S(C)(=O)=O)CC5)cn4)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCN(S(C)(=O)=O)C5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CN(S(C)(=O)=O)CC5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(n4)CN(C)C5)ncc3F)cc21
InChIInChI=1S/C27H32F2N6O3S.2C26H29F2N5O3S.2C24H26F2N6O.C21H22F2N6O/c1-4-17(2)35-11-12-38-26-21(28)13-18(14-23(26)35)25-22(29)16-31-27(33-25)32-24-6-5-19(15-30-24)34-9-7-20(8-10-34)39(3,36)37;1-4-16(2)33-9-10-36-25-21(27)12-19(13-23(25)33)24-22(28)14-29-26(31-24)30-20-6-5-18-15-32(37(3,34)35)8-7-17(18)11-20;1-4-16(2)33-9-10-36-25-21(27)12-18(13-23(25)33)24-22(28)14-29-26(31-24)30-20-6-5-17-7-8-32(37(3,34)35)15-19(17)11-20;1-4-14(2)32-5-6-33-23-18(25)7-15(8-20(23)32)22-19(26)11-28-24(30-22)29-21-9-16-12-31(3)13-17(16)10-27-21;1-4-14(2)32-7-8-33-23-17(25)9-16(10-20(23)32)22-18(26)11-27-24(30-22)29-21-6-5-15-12-31(3)13-19(15)28-21;1-3-12(2)29-6-7-30-20-15(22)8-13(9-17(20)29)19-16(23)11-26-21(28-19)27-18-5-4-14(24)10-25-18/h5-6,13-17,20H,4,7-12H2,1-3H3,(H,30,31,32,33);2*5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,29,30,31);7-11,14H,4-6,12-13H2,1-3H3,(H,27,28,29,30);5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,27,28,29,30);4-5,8-12H,3,6-7,24H2,1-2H3,(H,25,26,27,28)
InChIKeyRIRXDEPHWNFLAC-UHFFFAOYSA-N
MW2935.34 g/mol
LogP26.68
Rot. Bonds34

About 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine

4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine (PubChem CID 163931045) has the molecular formula C148H164F12N34O12S3 and a molecular weight of 2935.34 g/mol. Its IUPAC name is 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine.

Molecular Properties

Compound Name4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
PubChem CID163931045
Molecular FormulaC148H164F12N34O12S3
Molecular Weight2935.34 g/mol
Exact Mass2933.22
IUPAC Name4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
SMILESCCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5c(cn4)CN(C)C5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N)cn4)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(S(C)(=O)=O)CC5)cn4)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCN(S(C)(=O)=O)C5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CN(S(C)(=O)=O)CC5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(n4)CN(C)C5)ncc3F)cc21
InChIInChI=1S/C27H32F2N6O3S.2C26H29F2N5O3S.2C24H26F2N6O.C21H22F2N6O/c1-4-17(2)35-11-12-38-26-21(28)13-18(14-23(26)35)25-22(29)16-31-27(33-25)32-24-6-5-19(15-30-24)34-9-7-20(8-10-34)39(3,36)37;1-4-16(2)33-9-10-36-25-21(27)12-19(13-23(25)33)24-22(28)14-29-26(31-24)30-20-6-5-18-15-32(37(3,34)35)8-7-17(18)11-20;1-4-16(2)33-9-10-36-25-21(27)12-18(13-23(25)33)24-22(28)14-29-26(31-24)30-20-6-5-17-7-8-32(37(3,34)35)15-19(17)11-20;1-4-14(2)32-5-6-33-23-18(25)7-15(8-20(23)32)22-19(26)11-28-24(30-22)29-21-9-16-12-31(3)13-17(16)10-27-21;1-4-14(2)32-7-8-33-23-17(25)9-16(10-20(23)32)22-18(26)11-27-24(30-22)29-21-6-5-15-12-31(3)13-19(15)28-21;1-3-12(2)29-6-7-30-20-15(22)8-13(9-17(20)29)19-16(23)11-26-21(28-19)27-18-5-4-14(24)10-25-18/h5-6,13-17,20H,4,7-12H2,1-3H3,(H,30,31,32,33);2*5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,29,30,31);7-11,14H,4-6,12-13H2,1-3H3,(H,27,28,29,30);5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,27,28,29,30);4-5,8-12H,3,6-7,24H2,1-2H3,(H,25,26,27,28)
InChIKeyRIRXDEPHWNFLAC-UHFFFAOYSA-N
XLogP26.68
TPSA497.88 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds34
Heavy Atoms209
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002935.34
LogP ≤ 526.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Analyze 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
CID 139390165
2-cyclopropyl-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 139410455
1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]methyl]piperidine-4-carboxamide
CID 139409813
2-N-[4-(4-butan-2-yl-8-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine
CID 139409841
N-[5-(1,4-diazepan-1-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139390133
2-fluoro-4-N-[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]benzene-1,4-diamine
CID 139410180
N-[5-(aminomethyl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 162478363
1-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]-3-methylurea
CID 139410457
1-[4-fluoro-6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-ol
CID 139410044
2-fluoro-4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]benzamide
CID 139390139
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-2-amine
CID 156761505
N-[5-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(2,2,8-trifluoro-4-propan-2-yl-3H-1,4-benzoxazin-6-yl)pyrimidin-2-amine
CID 139410543

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine?
The IUPAC name of 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine (CID 163931045) is 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine.
What is the SMILES notation for 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine?
The canonical SMILES for 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine is CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4cc5c(cn4)CN(C)C5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N)cn4)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(N5CCC(S(C)(=O)=O)CC5)cn4)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CCN(S(C)(=O)=O)C5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CN(S(C)(=O)=O)CC5)ncc3F)cc21.CCC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(n4)CN(C)C5)ncc3F)cc21.
What is the InChIKey of 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine?
The InChIKey is RIRXDEPHWNFLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3S.2C26H29F2N5O3S.2C24H26F2N6O.C21H22F2N6O/c1-4-17(2)35-11-12-38-26-21(28)13-18(14-23(26)35)25-22(29)16-31-27(33-25)32-24-6-5-19(15-30-24)34-9-7-20(8-10-34)39(3,36)37;1-4-16(2)33-9-10-36-25-21(27)12-19(13-23(25)33)24-22(28)14-29-26(31-24)30-20-6-5-18-15-32(37(3,34)35)8-7-17(18)11-20;1-4-16(2)33-9-10-36-25-21(27)12-18(13-23(25)33)24-22(28)14-29-26(31-24)30-20-6-5-17-7-8-32(37(3,34)35)15-19(17)11-20;1-4-14(2)32-5-6-33-23-18(25)7-15(8-20(23)32)22-19(26)11-28-24(30-22)29-21-9-16-12-31(3)13-17(16)10-27-21;1-4-14(2)32-7-8-33-23-17(25)9-16(10-20(23)32)22-18(26)11-27-24(30-22)29-21-6-5-15-12-31(3)13-19(15)28-21;1-3-12(2)29-6-7-30-20-15(22)8-13(9-17(20)29)19-16(23)11-26-21(28-19)27-18-5-4-14(24)10-25-18/h5-6,13-17,20H,4,7-12H2,1-3H3,(H,30,31,32,33);2*5-6,11-14,16H,4,7-10,15H2,1-3H3,(H,29,30,31);7-11,14H,4-6,12-13H2,1-3H3,(H,27,28,29,30);5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,27,28,29,30);4-5,8-12H,3,6-7,24H2,1-2H3,(H,25,26,27,28).
What are the key properties of 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine?
4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine has a molecular weight of 2935.34 g/mol, XLogP of 26.68, 34 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoro-N-[5-(4-methylsulfonylpiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine;2-N-[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]pyridine-2,5-diamine is sourced from PubChem (CID 163931045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).