3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

C75H69Cl3N18O10 — CID 159000493

About 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 159000493) has the molecular formula C75H69Cl3N18O10 and a molecular weight of 1488.85 g/mol. Its IUPAC name is 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
• PubChem CID: 159000493
• Molecular Formula: C75H69Cl3N18O10
• Molecular Weight: 1488.85 g/mol
• Exact Mass: 1486.45
• IUPAC Name: 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC)c23)cc1.CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC3CCC(C)(O)CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1
• InChI: InChI=1S/C29H29ClN6O4.C23H19ClN6O3.C23H21ClN6O3/c1-15-33-22-7-4-16(13-23(22)39-15)19-14-32-25-24(19)27(40-18-8-10-29(2,38)11-9-18)36-28(35-25)34-21-6-5-17(12-20(21)30)26(37)31-3;1-11-27-17-7-4-12(9-18(17)33-11)14-10-26-20-19(14)22(32-3)30-23(29-20)28-16-6-5-13(8-15(16)24)21(31)25-2;1-25-20(31)13-6-4-12(5-7-13)15-11-27-19-18(15)22(33-3)30-23(29-19)28-17-9-8-14(10-16(17)24)21(32)26-2/h4-7,12-14,18,38H,8-11H2,1-3H3,(H,31,37)(H2,32,34,35,36);4-10H,1-3H3,(H,25,31)(H2,26,28,29,30);4-11H,1-3H3,(H,25,31)(H,26,32)(H2,27,28,29,30)
• InChIKey: JRGYZVWBNTZJED-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 377.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1488.85
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The IUPAC name of 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 159000493) is 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The canonical SMILES for 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC)c23)cc1.CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC3CCC(C)(O)CC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.

What is the InChIKey of 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

The InChIKey is JRGYZVWBNTZJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4.C23H19ClN6O3.C23H21ClN6O3/c1-15-33-22-7-4-16(13-23(22)39-15)19-14-32-25-24(19)27(40-18-8-10-29(2,38)11-9-18)36-28(35-25)34-21-6-5-17(12-20(21)30)26(37)31-3;1-11-27-17-7-4-12(9-18(17)33-11)14-10-26-20-19(14)22(32-3)30-23(29-20)28-16-6-5-13(8-15(16)24)21(31)25-2;1-25-20(31)13-6-4-12(5-7-13)15-11-27-19-18(15)22(33-3)30-23(29-19)28-17-9-8-14(10-16(17)24)21(32)26-2/h4-7,12-14,18,38H,8-11H2,1-3H3,(H,31,37)(H2,32,34,35,36);4-10H,1-3H3,(H,25,31)(H2,26,28,29,30);4-11H,1-3H3,(H,25,31)(H,26,32)(H2,27,28,29,30).

What are the key properties of 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?

3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 1488.85 g/mol, XLogP of 14.49, 17 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;3-chloro-4-[[4-methoxy-5-[4-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 159000493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).