4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde

C36H33F2N7O4 — CID 164566358

About 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde

4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde (PubChem CID 164566358) has the molecular formula C36H33F2N7O4 and a molecular weight of 665.70 g/mol. Its IUPAC name is 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde
• PubChem CID: 164566358
• Molecular Formula: C36H33F2N7O4
• Molecular Weight: 665.70 g/mol
• Exact Mass: 665.26
• IUPAC Name: 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde
• SMILES: COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1C=O
• InChI: InChI=1S/C36H33F2N7O4/c1-20-24(25-7-5-9-30-26(25)16-40-45(30)22-13-31(48-2)27(19-46)32(14-22)49-3)6-4-8-28(20)41-35-33-29(42-36(43-35)34(37)38)12-21(15-39-33)17-44-11-10-23(47)18-44/h4-9,12-16,19,23,34,47H,10-11,17-18H2,1-3H3,(H,41,42,43)/t23-/m1/s1
• InChIKey: YKJKBQDDGKFWET-HSZRJFAPSA-N
• XLogP: 6.42
• TPSA: 127.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.70
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde?

The IUPAC name of 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde (CID 164566358) is 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde.

What is the SMILES notation for 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde?

The canonical SMILES for 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde is COc1cc(-n2ncc3c(-c4cccc(Nc5nc(C(F)F)nc6cc(CN7CC[C@@H](O)C7)cnc56)c4C)cccc32)cc(OC)c1C=O.

What is the InChIKey of 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde?

The InChIKey is YKJKBQDDGKFWET-HSZRJFAPSA-N. The full InChI is InChI=1S/C36H33F2N7O4/c1-20-24(25-7-5-9-30-26(25)16-40-45(30)22-13-31(48-2)27(19-46)32(14-22)49-3)6-4-8-28(20)41-35-33-29(42-36(43-35)34(37)38)12-21(15-39-33)17-44-11-10-23(47)18-44/h4-9,12-16,19,23,34,47H,10-11,17-18H2,1-3H3,(H,41,42,43)/t23-/m1/s1.

What are the key properties of 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde?

4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde has a molecular weight of 665.70 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[[2-(difluoromethyl)-7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]indazol-1-yl]-2,6-dimethoxybenzaldehyde is sourced from PubChem (CID 164566358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).