5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide

C30H31FN10O3 — CID 123381811

About 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide

5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 123381811) has the molecular formula C30H31FN10O3 and a molecular weight of 598.64 g/mol. Its IUPAC name is 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide
• PubChem CID: 123381811
• Molecular Formula: C30H31FN10O3
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.26
• IUPAC Name: 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide
• SMILES: C/N=C/C(=CN)c1cnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)nc4)c(F)c3)nc2c1
• InChI: InChI=1S/C30H31FN10O3/c1-33-15-20(14-32)19-13-25-26(35-16-19)28(41-8-10-44-11-9-41)39-27(37-25)18-4-6-23(22(31)12-18)38-30(43)36-21-5-7-24(34-17-21)29(42)40(2)3/h4-7,12-17H,8-11,32H2,1-3H3,(H2,36,38,43)/b20-14?,33-15+
• InChIKey: SSPXSUMRRFFJEC-MJWLYFOYSA-N
• XLogP: 3.41
• TPSA: 163.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide?

The IUPAC name of 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide (CID 123381811) is 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide.

What is the SMILES notation for 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide?

The canonical SMILES for 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide is C/N=C/C(=CN)c1cnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N(C)C)nc4)c(F)c3)nc2c1.

What is the InChIKey of 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide?

The InChIKey is SSPXSUMRRFFJEC-MJWLYFOYSA-N. The full InChI is InChI=1S/C30H31FN10O3/c1-33-15-20(14-32)19-13-25-26(35-16-19)28(41-8-10-44-11-9-41)39-27(37-25)18-4-6-23(22(31)12-18)38-30(43)36-21-5-7-24(34-17-21)29(42)40(2)3/h4-7,12-17H,8-11,32H2,1-3H3,(H2,36,38,43)/b20-14?,33-15+.

What are the key properties of 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide?

5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 598.64 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[7-(1-amino-3-methyliminoprop-1-en-2-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]-2-fluorophenyl]carbamoylamino]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 123381811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).