N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine

C154H166F12N30O8 — CID 163591703

IUPACN-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCC(C)N1CCOc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C(F)(F)F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C3CC3)cc21.CC(C)N1CCOc2c1cc(-c1nc(Nc3ccc4c(c3)CNCC4)ncc1F)cc2C(F)(F)F.COc1cc(-c2nc(Nc3ccc4c(c3)CNCC4)ncc2F)cc2c1OCCN2C(C)C.COc1cnc(Nc2ccc3c(c2)CNCC3)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2
InChIInChI=1S/2C27H30FN5O.2C25H25F4N5O.2C25H28FN5O2/c1-16(2)33-9-10-34-26-23(28)12-19(13-24(26)33)25-22(18-3-4-18)15-30-27(32-25)31-21-6-5-17-7-8-29-14-20(17)11-21;1-16(2)33-9-10-34-26-22(18-3-4-18)12-19(13-24(26)33)25-23(28)15-30-27(32-25)31-21-6-5-17-7-8-29-14-20(17)11-21;1-14(2)34-7-8-35-23-20(26)10-16(11-21(23)34)22-19(25(27,28)29)13-31-24(33-22)32-18-4-3-15-5-6-30-12-17(15)9-18;1-14(2)34-7-8-35-23-19(25(27,28)29)10-16(11-21(23)34)22-20(26)13-31-24(33-22)32-18-4-3-15-5-6-30-12-17(15)9-18;1-15(2)31-8-9-33-24-21(31)11-17(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19;1-15(2)31-8-9-33-24-20(26)11-17(12-21(24)31)23-22(32-3)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19/h2*5-6,11-13,15-16,18,29H,3-4,7-10,14H2,1-2H3,(H,30,31,32);2*3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,31,32,33);2*4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30)
InChIKeyGQAQBGYNKKQCPF-UHFFFAOYSA-N
MW2793.20 g/mol
LogP29.48
Rot. Bonds28

About N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine

N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (PubChem CID 163591703) has the molecular formula C154H166F12N30O8 and a molecular weight of 2793.20 g/mol. Its IUPAC name is N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.

Molecular Properties

Compound NameN-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
PubChem CID163591703
Molecular FormulaC154H166F12N30O8
Molecular Weight2793.20 g/mol
Exact Mass2791.33
IUPAC NameN-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
SMILESCC(C)N1CCOc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C(F)(F)F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C3CC3)cc21.CC(C)N1CCOc2c1cc(-c1nc(Nc3ccc4c(c3)CNCC4)ncc1F)cc2C(F)(F)F.COc1cc(-c2nc(Nc3ccc4c(c3)CNCC4)ncc2F)cc2c1OCCN2C(C)C.COc1cnc(Nc2ccc3c(c2)CNCC3)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2
InChIInChI=1S/2C27H30FN5O.2C25H25F4N5O.2C25H28FN5O2/c1-16(2)33-9-10-34-26-23(28)12-19(13-24(26)33)25-22(18-3-4-18)15-30-27(32-25)31-21-6-5-17-7-8-29-14-20(17)11-21;1-16(2)33-9-10-34-26-22(18-3-4-18)12-19(13-24(26)33)25-23(28)15-30-27(32-25)31-21-6-5-17-7-8-29-14-20(17)11-21;1-14(2)34-7-8-35-23-20(26)10-16(11-21(23)34)22-19(25(27,28)29)13-31-24(33-22)32-18-4-3-15-5-6-30-12-17(15)9-18;1-14(2)34-7-8-35-23-19(25(27,28)29)10-16(11-21(23)34)22-20(26)13-31-24(33-22)32-18-4-3-15-5-6-30-12-17(15)9-18;1-15(2)31-8-9-33-24-21(31)11-17(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19;1-15(2)31-8-9-33-24-20(26)11-17(12-21(24)31)23-22(32-3)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19/h2*5-6,11-13,15-16,18,29H,3-4,7-10,14H2,1-2H3,(H,30,31,32);2*3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,31,32,33);2*4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30)
InChIKeyGQAQBGYNKKQCPF-UHFFFAOYSA-N
XLogP29.48
TPSA392.32 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds28
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002793.20
LogP ≤ 529.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Analyze N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The IUPAC name of N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine (CID 163591703) is N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine.
What is the SMILES notation for N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The canonical SMILES for N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is CC(C)N1CCOc2c(C3CC3)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C(F)(F)F)cc21.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc5c(c4)CNCC5)ncc3C3CC3)cc21.CC(C)N1CCOc2c1cc(-c1nc(Nc3ccc4c(c3)CNCC4)ncc1F)cc2C(F)(F)F.COc1cc(-c2nc(Nc3ccc4c(c3)CNCC4)ncc2F)cc2c1OCCN2C(C)C.COc1cnc(Nc2ccc3c(c2)CNCC3)nc1-c1cc(F)c2c(c1)N(C(C)C)CCO2.
What is the InChIKey of N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
The InChIKey is GQAQBGYNKKQCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30FN5O.2C25H25F4N5O.2C25H28FN5O2/c1-16(2)33-9-10-34-26-23(28)12-19(13-24(26)33)25-22(18-3-4-18)15-30-27(32-25)31-21-6-5-17-7-8-29-14-20(17)11-21;1-16(2)33-9-10-34-26-22(18-3-4-18)12-19(13-24(26)33)25-23(28)15-30-27(32-25)31-21-6-5-17-7-8-29-14-20(17)11-21;1-14(2)34-7-8-35-23-20(26)10-16(11-21(23)34)22-19(25(27,28)29)13-31-24(33-22)32-18-4-3-15-5-6-30-12-17(15)9-18;1-14(2)34-7-8-35-23-19(25(27,28)29)10-16(11-21(23)34)22-20(26)13-31-24(33-22)32-18-4-3-15-5-6-30-12-17(15)9-18;1-15(2)31-8-9-33-24-21(31)11-17(12-22(24)32-3)23-20(26)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19;1-15(2)31-8-9-33-24-20(26)11-17(12-21(24)31)23-22(32-3)14-28-25(30-23)29-19-5-4-16-6-7-27-13-18(16)10-19/h2*5-6,11-13,15-16,18,29H,3-4,7-10,14H2,1-2H3,(H,30,31,32);2*3-4,9-11,13-14,30H,5-8,12H2,1-2H3,(H,31,32,33);2*4-5,10-12,14-15,27H,6-9,13H2,1-3H3,(H,28,29,30).
What are the key properties of N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine?
N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine has a molecular weight of 2793.20 g/mol, XLogP of 29.48, 28 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclopropyl-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-cyclopropyl-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-(8-methoxy-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-methoxypyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine;N-[5-fluoro-4-[4-propan-2-yl-8-(trifluoromethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine is sourced from PubChem (CID 163591703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).