4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C31H35N9O3 — CID 88585182

About 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 88585182) has the molecular formula C31H35N9O3 and a molecular weight of 581.68 g/mol. Its IUPAC name is 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 88585182
• Molecular Formula: C31H35N9O3
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.29
• IUPAC Name: 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: [H]/N=C/C(CNC)c1cnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc2c1
• InChI: InChI=1S/C31H35N9O3/c1-33-18-23(17-32)22-16-26-27(34-19-22)29(40-12-14-43-15-13-40)38-28(37-26)20-4-8-24(9-5-20)35-31(42)36-25-10-6-21(7-11-25)30(41)39(2)3/h4-11,16-17,19,23,32-33H,12-15,18H2,1-3H3,(H2,35,36,42)/b32-17+
• InChIKey: SJFKKAUJDMYDDM-VTNSRFBWSA-N
• XLogP: 3.83
• TPSA: 148.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The IUPAC name of 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 88585182) is 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is [H]/N=C/C(CNC)c1cnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)cc4)cc3)nc2c1.

What is the InChIKey of 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

The InChIKey is SJFKKAUJDMYDDM-VTNSRFBWSA-N. The full InChI is InChI=1S/C31H35N9O3/c1-33-18-23(17-32)22-16-26-27(34-19-22)29(40-12-14-43-15-13-40)38-28(37-26)20-4-8-24(9-5-20)35-31(42)36-25-10-6-21(7-11-25)30(41)39(2)3/h4-11,16-17,19,23,32-33H,12-15,18H2,1-3H3,(H2,35,36,42)/b32-17+.

What are the key properties of 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?

4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 581.68 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[7-[1-imino-3-(methylamino)propan-2-yl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 88585182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).