4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide

C34H39N7O5 — CID 129263043

About 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide

4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide (PubChem CID 129263043) has the molecular formula C34H39N7O5 and a molecular weight of 625.73 g/mol. Its IUPAC name is 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
• PubChem CID: 129263043
• Molecular Formula: C34H39N7O5
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.30
• IUPAC Name: 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
• SMILES: COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1nc(O[C@H]2CCCC([C@H](C)O)C2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1
• InChI: InChI=1S/C34H39N7O5/c1-18(42)20-6-5-7-24(12-20)46-33-30-25(21-8-10-27-29(13-21)45-19(2)36-27)15-35-31(30)39-34(40-33)38-26-11-9-22(14-28(26)44-4)32(43)37-23-16-41(3)17-23/h8-11,13-15,18,20,23-24,42H,5-7,12,16-17H2,1-4H3,(H,37,43)(H2,35,38,39,40)/t18-,20?,24-/m0/s1
• InChIKey: QHLLFTHRZCIVFL-LUMFDWGNSA-N
• XLogP: 5.19
• TPSA: 150.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide?

The IUPAC name of 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide (CID 129263043) is 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide.

What is the SMILES notation for 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide?

The canonical SMILES for 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide is COc1cc(C(=O)NC2CN(C)C2)ccc1Nc1nc(O[C@H]2CCCC([C@H](C)O)C2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.

What is the InChIKey of 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide?

The InChIKey is QHLLFTHRZCIVFL-LUMFDWGNSA-N. The full InChI is InChI=1S/C34H39N7O5/c1-18(42)20-6-5-7-24(12-20)46-33-30-25(21-8-10-27-29(13-21)45-19(2)36-27)15-35-31(30)39-34(40-33)38-26-11-9-22(14-28(26)44-4)32(43)37-23-16-41(3)17-23/h8-11,13-15,18,20,23-24,42H,5-7,12,16-17H2,1-4H3,(H,37,43)(H2,35,38,39,40)/t18-,20?,24-/m0/s1.

What are the key properties of 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide?

4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide has a molecular weight of 625.73 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide is sourced from PubChem (CID 129263043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).