N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide

C26H29N7O3 — CID 152792714

About N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide

N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide (PubChem CID 152792714) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide
• PubChem CID: 152792714
• Molecular Formula: C26H29N7O3
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.23
• IUPAC Name: N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)[nH]c4cc(C)ccc43)n2)c(OC)cc1N(C)CCC
• InChI: InChI=1S/C26H29N7O3/c1-6-12-32(4)21-15-22(36-5)19(14-18(21)28-24(34)7-2)29-25-27-11-10-23(31-25)33-20-9-8-16(3)13-17(20)30-26(33)35/h7-11,13-15H,2,6,12H2,1,3-5H3,(H,28,34)(H,30,35)(H,27,29,31)
• InChIKey: SIEXQUYSAMMMJS-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 117.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide (CID 152792714) is N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3c(=O)[nH]c4cc(C)ccc43)n2)c(OC)cc1N(C)CCC.

What is the InChIKey of N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide?

The InChIKey is SIEXQUYSAMMMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-6-12-32(4)21-15-22(36-5)19(14-18(21)28-24(34)7-2)29-25-27-11-10-23(31-25)33-20-9-8-16(3)13-17(20)30-26(33)35/h7-11,13-15H,2,6,12H2,1,3-5H3,(H,28,34)(H,30,35)(H,27,29,31).

What are the key properties of N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide?

N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide has a molecular weight of 487.56 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methoxy-5-[[4-(5-methyl-2-oxo-3H-benzimidazol-1-yl)pyrimidin-2-yl]amino]-2-[methyl(propyl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 152792714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).