2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile

C38H33N7O3 — CID 139537602

About 2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile

2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile (PubChem CID 139537602) has the molecular formula C38H33N7O3 and a molecular weight of 635.73 g/mol. Its IUPAC name is 2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]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-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
• PubChem CID: 139537602
• Molecular Formula: C38H33N7O3
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.26
• IUPAC Name: 2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile
• SMILES: Cc1c(Nc2nc(C3CC3)nc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(C=O)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C38H33N7O3/c1-21-28(5-3-7-30(21)38-43-33-14-23(20-46)13-26(16-39)35(33)48-38)29-6-4-8-31(22(29)2)41-37-34-32(42-36(44-37)25-9-10-25)15-24(17-40-34)18-45-12-11-27(47)19-45/h3-8,13-15,17,20,25,27,47H,9-12,18-19H2,1-2H3,(H,41,42,44)/t27-/m0/s1
• InChIKey: NLVZGTMLGPDORP-MHZLTWQESA-N
• XLogP: 6.99
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
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-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]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-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile (CID 139537602) is 2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]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-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]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-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile is Cc1c(Nc2nc(C3CC3)nc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(C=O)cc(C#N)c3o2)c1C.

What is the InChIKey of 2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile?

The InChIKey is NLVZGTMLGPDORP-MHZLTWQESA-N. The full InChI is InChI=1S/C38H33N7O3/c1-21-28(5-3-7-30(21)38-43-33-14-23(20-46)13-26(16-39)35(33)48-38)29-6-4-8-31(22(29)2)41-37-34-32(42-36(44-37)25-9-10-25)15-24(17-40-34)18-45-12-11-27(47)19-45/h3-8,13-15,17,20,25,27,47H,9-12,18-19H2,1-2H3,(H,41,42,44)/t27-/m0/s1.

What are the key properties of 2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile?

2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-cyclopropyl-7-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-formyl-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 139537602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).