2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

C42H40F2N8O2 — CID 167062518

About 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 167062518) has the molecular formula C42H40F2N8O2 and a molecular weight of 726.83 g/mol. Its IUPAC name is 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 167062518
• Molecular Formula: C42H40F2N8O2
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.32
• IUPAC Name: 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
• SMILES: Cc1c(Nc2nc(C(F)F)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C=O)CC4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C42H40F2N8O2/c1-25-31(7-5-9-33(25)42-49-36-18-28(17-30(20-45)38(36)54-42)22-52-15-11-27(24-53)12-16-52)32-8-6-10-34(26(32)2)47-40-37-35(48-41(50-40)39(43)44)19-29(21-46-37)23-51-13-3-4-14-51/h5-10,17-19,21,24,27,39H,3-4,11-16,22-23H2,1-2H3,(H,47,48,50)
• InChIKey: CKCJAZUOPFDQGH-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 124.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?

The IUPAC name of 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (CID 167062518) is 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile.

What is the SMILES notation for 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?

The canonical SMILES for 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C=O)CC4)cc(C#N)c3o2)c1C.

What is the InChIKey of 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?

The InChIKey is CKCJAZUOPFDQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40F2N8O2/c1-25-31(7-5-9-33(25)42-49-36-18-28(17-30(20-45)38(36)54-42)22-52-15-11-27(24-53)12-16-52)32-8-6-10-34(26(32)2)47-40-37-35(48-41(50-40)39(43)44)19-29(21-46-37)23-51-13-3-4-14-51/h5-10,17-19,21,24,27,39H,3-4,11-16,22-23H2,1-2H3,(H,47,48,50).

What are the key properties of 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?

2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 726.83 g/mol, XLogP of 8.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(4-formylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 167062518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).