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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C71H63Cl3N18O9 — CID 157411526

About 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 157411526) has the molecular formula C71H63Cl3N18O9 and a molecular weight of 1418.76 g/mol. Its IUPAC name is 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 157411526
• Molecular Formula: C71H63Cl3N18O9
• Molecular Weight: 1418.76 g/mol
• Exact Mass: 1416.41
• IUPAC Name: 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC)c23)cc1.CNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1
• InChI: InChI=1S/C25H23ClN6O3.C23H19ClN6O3.C23H21ClN6O3/c1-12(2)34-24-21-16(14-5-8-19-20(10-14)35-13(3)29-19)11-28-22(21)31-25(32-24)30-18-7-6-15(9-17(18)26)23(33)27-4;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/h5-12H,1-4H3,(H,27,33)(H2,28,30,31,32);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: BOIOHLJAZGOAIV-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 356.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.76
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 157411526) is 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4Cl)nc(OC)c23)cc1.CNC(=O)c1ccc(Nc2nc(OC(C)C)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.CNC(=O)c1ccc(Nc2nc(OC)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(Cl)c1.

What is the InChIKey of 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is BOIOHLJAZGOAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O3.C23H19ClN6O3.C23H21ClN6O3/c1-12(2)34-24-21-16(14-5-8-19-20(10-14)35-13(3)29-19)11-28-22(21)31-25(32-24)30-18-7-6-15(9-17(18)26)23(33)27-4;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/h5-12H,1-4H3,(H,27,33)(H2,28,30,31,32);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-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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 1418.76 g/mol, XLogP of 14.21, 17 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 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-N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 157411526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).