N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide

C27H31N7O2 — CID 130197293

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide (PubChem CID 130197293) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
• PubChem CID: 130197293
• Molecular Formula: C27H31N7O2
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.25
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4c(O)cccc43)n2)c(C)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H31N7O2/c1-6-26(36)29-21-17-20(18(2)16-23(21)33(5)15-14-32(3)4)30-27-28-12-10-25(31-27)34-13-11-19-22(34)8-7-9-24(19)35/h6-13,16-17,35H,1,14-15H2,2-5H3,(H,29,36)(H,28,30,31)
• InChIKey: MJOPHOQDRQPHPJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 98.55 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	485.59
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide (CID 130197293) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3ccc4c(O)cccc43)n2)c(C)cc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?

The InChIKey is MJOPHOQDRQPHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-6-26(36)29-21-17-20(18(2)16-23(21)33(5)15-14-32(3)4)30-27-28-12-10-25(31-27)34-13-11-19-22(34)8-7-9-24(19)35/h6-13,16-17,35H,1,14-15H2,2-5H3,(H,29,36)(H,28,30,31).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide has a molecular weight of 485.59 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-hydroxyindol-1-yl)pyrimidin-2-yl]amino]-4-methylphenyl]prop-2-enamide is sourced from PubChem (CID 130197293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).