3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C80H74Cl2N18O12 — CID 158461527

IUPAC3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1
InChIInChI=1S/C27H25ClN6O4.C27H26N6O4.C26H23ClN6O4/c1-14-31-21-6-3-15(12-22(21)37-14)18-13-30-24-23(18)26(38-17-7-9-36-10-8-17)34-27(33-24)32-20-5-4-16(11-19(20)28)25(35)29-2;1-14-10-17(25(34)28-3)5-6-20(14)31-27-32-24-23(26(33-27)37-18-8-9-35-13-18)19(12-29-24)16-4-7-21-22(11-16)36-15(2)30-21;1-13-30-20-6-3-14(10-21(20)36-13)17-11-29-23-22(17)25(37-16-7-8-35-12-16)33-26(32-23)31-19-5-4-15(9-18(19)27)24(34)28-2/h3-6,11-13,17H,7-10H2,1-2H3,(H,29,35)(H2,30,32,33,34);4-7,10-12,18H,8-9,13H2,1-3H3,(H,28,34)(H2,29,31,32,33);3-6,9-11,16H,7-8,12H2,1-2H3,(H,28,34)(H2,29,31,32,33)/t;18-;16-/m.00/s1
InChIKeyHFFRYMQGJNTYCQ-VARUBHAESA-N
MW1550.49 g/mol
LogP15.04
Rot. Bonds18

About 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 158461527) has the molecular formula C80H74Cl2N18O12 and a molecular weight of 1550.49 g/mol. Its IUPAC name is 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID158461527
Molecular FormulaC80H74Cl2N18O12
Molecular Weight1550.49 g/mol
Exact Mass1548.51
IUPAC Name3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1
InChIInChI=1S/C27H25ClN6O4.C27H26N6O4.C26H23ClN6O4/c1-14-31-21-6-3-15(12-22(21)37-14)18-13-30-24-23(18)26(38-17-7-9-36-10-8-17)34-27(33-24)32-20-5-4-16(11-19(20)28)25(35)29-2;1-14-10-17(25(34)28-3)5-6-20(14)31-27-32-24-23(26(33-27)37-18-8-9-35-13-18)19(12-29-24)16-4-7-21-22(11-16)36-15(2)30-21;1-13-30-20-6-3-14(10-21(20)36-13)17-11-29-23-22(17)25(37-16-7-8-35-12-16)33-26(32-23)31-19-5-4-15(9-18(19)27)24(34)28-2/h3-6,11-13,17H,7-10H2,1-2H3,(H,29,35)(H2,30,32,33,34);4-7,10-12,18H,8-9,13H2,1-3H3,(H,28,34)(H2,29,31,32,33);3-6,9-11,16H,7-8,12H2,1-2H3,(H,28,34)(H2,29,31,32,33)/t;18-;16-/m.00/s1
InChIKeyHFFRYMQGJNTYCQ-VARUBHAESA-N
XLogP15.04
TPSA381.57 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001550.49
LogP ≤ 515.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Analyze 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

3-chloro-4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-methylbenzamide
CID 90293187
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 117881309
[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 117881316
4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide
CID 117881317
[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 117881423
3-methoxy-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 117884133
N-methyl-4-(5-(2-methylbenzo[d]oxazol-6-yl)-4-(tetrahydro-2H-pyran-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-3-(trifluoromethyl)benzamide
CID 117881392
(S)-3-chloro-N-methyl-4-(5-(2-methylbenzo[d]oxazol-6-yl)-4-(tetrahydrofuran-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)benzamide
CID 90285239
3-chloro-N-methyl-4-(5-(2-methylbenzo[d]oxazol-6-yl)-4-(tetrahydro-2H-pyran-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)benzamide
CID 117881325
N,3-dimethyl-4-(5-(2-methylbenzo[d]oxazol-6-yl)-4-(tetrahydro-2H-pyran-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)benzamide
CID 117881336
3-cyano-N-methyl-4-(5-(2-methylbenzo[d]oxazol-6-yl)-4-(tetrahydro-2H-pyran-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)benzamide
CID 117881353
4-amino-1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide;hydrochloride
CID 172880394

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 158461527) is 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(C)c1.CNC(=O)c1ccc(Nc2nc(O[C@H]3CCOC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is HFFRYMQGJNTYCQ-VARUBHAESA-N. The full InChI is InChI=1S/C27H25ClN6O4.C27H26N6O4.C26H23ClN6O4/c1-14-31-21-6-3-15(12-22(21)37-14)18-13-30-24-23(18)26(38-17-7-9-36-10-8-17)34-27(33-24)32-20-5-4-16(11-19(20)28)25(35)29-2;1-14-10-17(25(34)28-3)5-6-20(14)31-27-32-24-23(26(33-27)37-18-8-9-35-13-18)19(12-29-24)16-4-7-21-22(11-16)36-15(2)30-21;1-13-30-20-6-3-14(10-21(20)36-13)17-11-29-23-22(17)25(37-16-7-8-35-12-16)33-26(32-23)31-19-5-4-15(9-18(19)27)24(34)28-2/h3-6,11-13,17H,7-10H2,1-2H3,(H,29,35)(H2,30,32,33,34);4-7,10-12,18H,8-9,13H2,1-3H3,(H,28,34)(H2,29,31,32,33);3-6,9-11,16H,7-8,12H2,1-2H3,(H,28,34)(H2,29,31,32,33)/t;18-;16-/m.00/s1.
What are the key properties of 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1550.49 g/mol, XLogP of 15.04, 18 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;3-chloro-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide;N,3-dimethyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158461527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).