N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C27H30ClN7O2 — CID 126649249

About N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 126649249) has the molecular formula C27H30ClN7O2 and a molecular weight of 520.04 g/mol. Its IUPAC name is N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 126649249
• Molecular Formula: C27H30ClN7O2
• Molecular Weight: 520.04 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3cc(Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H30ClN7O2/c1-6-26(36)30-20-15-21(24(37-5)16-23(20)34(4)14-13-33(2)3)31-27-29-12-11-25(32-27)35-17-19(28)18-9-7-8-10-22(18)35/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H,29,31,32)
• InChIKey: YSFPBOHKCKUULQ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
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-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 126649249) is N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3cc(Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is YSFPBOHKCKUULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2/c1-6-26(36)30-20-15-21(24(37-5)16-23(20)34(4)14-13-33(2)3)31-27-29-12-11-25(32-27)35-17-19(28)18-9-7-8-10-22(18)35/h6-12,15-17H,1,13-14H2,2-5H3,(H,30,36)(H,29,31,32).

What are the key properties of N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 520.04 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 126649249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).