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

C₄₁H₃₈F₂N₈O — CID 139551461

About 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylidenepyrrolidin-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-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 139551461) has the molecular formula C₄₁H₃₈F₂N₈O and a molecular weight of 696.81 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-[(3-methylidenepyrrolidin-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-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 139551461
• Molecular Formula: C₄₁H₃₈F₂N₈O
• Molecular Weight: 696.81 g/mol
• Exact Mass: 696.31
• IUPAC Name: 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
• SMILES: C=C1CCN(Cc2cc(C#N)c3oc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CCCC8)cnc67)c5C)c4C)nc3c2)C1
• InChI: InChI=1S/C41H38F2N8O/c1-24-12-15-51(21-24)22-27-16-29(19-44)37-35(17-27)48-41(52-37)32-10-6-8-30(25(32)2)31-9-7-11-33(26(31)3)46-39-36-34(47-40(49-39)38(42)43)18-28(20-45-36)23-50-13-4-5-14-50/h6-11,16-18,20,38H,1,4-5,12-15,21-23H2,2-3H3,(H,46,47,49)
• InChIKey: VCTIMDDIDJYGDI-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.81
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[(3-methylidenepyrrolidin-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-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile (CID 139551461) is 2-[3-[3-[[2-(difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylidenepyrrolidin-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-[(3-methylidenepyrrolidin-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-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is C=C1CCN(Cc2cc(C#N)c3oc(-c4cccc(-c5cccc(Nc6nc(C(F)F)nc7cc(CN8CCCC8)cnc67)c5C)c4C)nc3c2)C1.

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-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile?

The InChIKey is VCTIMDDIDJYGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38F2N8O/c1-24-12-15-51(21-24)22-27-16-29(19-44)37-35(17-27)48-41(52-37)32-10-6-8-30(25(32)2)31-9-7-11-33(26(31)3)46-39-36-34(47-40(49-39)38(42)43)18-28(20-45-36)23-50-13-4-5-14-50/h6-11,16-18,20,38H,1,4-5,12-15,21-23H2,2-3H3,(H,46,47,49).

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-[(3-methylidenepyrrolidin-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-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 696.81 g/mol, XLogP of 9.03, 9 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-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 139551461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139551461 — identifiers, structure, computed properties (public domain)

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