N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C28H33N7O — CID 153363892

About N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 153363892) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 153363892
• Molecular Formula: C28H33N7O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.27
• IUPAC Name: N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(C)cc1NCCN(C)C
• InChI: InChI=1S/C28H33N7O/c1-7-26(36)31-24-15-22(18(2)14-23(24)29-12-13-34(4)5)32-28-30-16-19(3)27(33-28)21-17-35(6)25-11-9-8-10-20(21)25/h7-11,14-17,29H,1,12-13H2,2-6H3,(H,31,36)(H,30,32,33)
• InChIKey: UYNJRJYMLRZXJP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 153363892) is N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(C)cc1NCCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The InChIKey is UYNJRJYMLRZXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-7-26(36)31-24-15-22(18(2)14-23(24)29-12-13-34(4)5)32-28-30-16-19(3)27(33-28)21-17-35(6)25-11-9-8-10-20(21)25/h7-11,14-17,29H,1,12-13H2,2-6H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 483.62 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethylamino]-4-methyl-5-[[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 153363892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).