3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide

C83H82Cl2N18O13 — CID 158817973

About 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide

3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide (PubChem CID 158817973) has the molecular formula C83H82Cl2N18O13 and a molecular weight of 1610.59 g/mol. Its IUPAC name is 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide
• PubChem CID: 158817973
• Molecular Formula: C83H82Cl2N18O13
• Molecular Weight: 1610.59 g/mol
• Exact Mass: 1608.57
• IUPAC Name: 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide
• SMILES: CCCc1cc(C(=O)NC)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC)c2c(-c3cc(C)nc(Cl)c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)NC6COC6)cc5Cl)nc(OC5CCOCC5)c34)cc2o1
• InChI: InChI=1S/C30H32N6O4.C29H27ClN6O5.C24H23ClN6O4/c1-4-5-19-14-20(28(37)31-3)7-8-23(19)34-30-35-27-26(29(36-30)40-21-10-12-38-13-11-21)22(16-32-27)18-6-9-24-25(15-18)39-17(2)33-24;1-15-32-23-5-2-16(11-24(23)40-15)20-12-31-26-25(20)28(41-19-6-8-38-9-7-19)36-29(35-26)34-22-4-3-17(10-21(22)30)27(37)33-18-13-39-14-18;1-12-6-14(8-19(25)27-12)16-9-26-21-20(16)23(34-3)31-24(30-21)29-17-5-4-13(7-18(17)33-2)22(32)28-15-10-35-11-15/h6-9,14-16,21H,4-5,10-13H2,1-3H3,(H,31,37)(H2,32,34,35,36);2-5,10-12,18-19H,6-9,13-14H2,1H3,(H,33,37)(H2,31,34,35,36);4-9,15H,10-11H2,1-3H3,(H,28,32)(H2,26,29,30,31)
• InChIKey: IVMWDTMGJXGFMS-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 386.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1610.59
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide?

The IUPAC name of 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide (CID 158817973) is 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide.

What is the SMILES notation for 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide?

The canonical SMILES for 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide is CCCc1cc(C(=O)NC)ccc1Nc1nc(OC2CCOCC2)c2c(-c3ccc4nc(C)oc4c3)c[nH]c2n1.COc1cc(C(=O)NC2COC2)ccc1Nc1nc(OC)c2c(-c3cc(C)nc(Cl)c3)c[nH]c2n1.Cc1nc2ccc(-c3c[nH]c4nc(Nc5ccc(C(=O)NC6COC6)cc5Cl)nc(OC5CCOCC5)c34)cc2o1.

What is the InChIKey of 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide?

The InChIKey is IVMWDTMGJXGFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4.C29H27ClN6O5.C24H23ClN6O4/c1-4-5-19-14-20(28(37)31-3)7-8-23(19)34-30-35-27-26(29(36-30)40-21-10-12-38-13-11-21)22(16-32-27)18-6-9-24-25(15-18)39-17(2)33-24;1-15-32-23-5-2-16(11-24(23)40-15)20-12-31-26-25(20)28(41-19-6-8-38-9-7-19)36-29(35-26)34-22-4-3-17(10-21(22)30)27(37)33-18-13-39-14-18;1-12-6-14(8-19(25)27-12)16-9-26-21-20(16)23(34-3)31-24(30-21)29-17-5-4-13(7-18(17)33-2)22(32)28-15-10-35-11-15/h6-9,14-16,21H,4-5,10-13H2,1-3H3,(H,31,37)(H2,32,34,35,36);2-5,10-12,18-19H,6-9,13-14H2,1H3,(H,33,37)(H2,31,34,35,36);4-9,15H,10-11H2,1-3H3,(H,28,32)(H2,26,29,30,31).

What are the key properties of 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide?

3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide has a molecular weight of 1610.59 g/mol, XLogP of 14.72, 22 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide;4-[[5-(2-chloro-6-methyl-4-pyridinyl)-4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;N-methyl-4-[[5-(2-methyl-1,3-benzoxazol-6-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-propylbenzamide is sourced from PubChem (CID 158817973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).