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

C36H29F2N7O2 — CID 167255354

About 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-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-formyl-1,3-benzoxazole-7-carbonitrile (PubChem CID 167255354) has the molecular formula C36H29F2N7O2 and a molecular weight of 629.67 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-formyl-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-formyl-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 167255354
• Molecular Formula: C36H29F2N7O2
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.24
• IUPAC Name: 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
• SMILES: Cc1c(Nc2nc(C(F)F)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(C=O)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C36H29F2N7O2/c1-20-25(7-5-9-27(20)36-43-30-14-22(19-46)13-24(16-39)32(30)47-36)26-8-6-10-28(21(26)2)41-34-31-29(42-35(44-34)33(37)38)15-23(17-40-31)18-45-11-3-4-12-45/h5-10,13-15,17,19,33H,3-4,11-12,18H2,1-2H3,(H,41,42,44)
• InChIKey: HELCLSGPAVEMMZ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-formyl-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-formyl-1,3-benzoxazole-7-carbonitrile (CID 167255354) is 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-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-formyl-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-formyl-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nc(C(F)F)nc3cc(CN4CCCC4)cnc23)cccc1-c1cccc(-c2nc3cc(C=O)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-formyl-1,3-benzoxazole-7-carbonitrile?

The InChIKey is HELCLSGPAVEMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F2N7O2/c1-20-25(7-5-9-27(20)36-43-30-14-22(19-46)13-24(16-39)32(30)47-36)26-8-6-10-28(21(26)2)41-34-31-29(42-35(44-34)33(37)38)15-23(17-40-31)18-45-11-3-4-12-45/h5-10,13-15,17,19,33H,3-4,11-12,18H2,1-2H3,(H,41,42,44).

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-formyl-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-formyl-1,3-benzoxazole-7-carbonitrile has a molecular weight of 629.67 g/mol, XLogP of 8.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-formyl-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 167255354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).