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

C33H35ClN8O2 — CID 118618218

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

N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 118618218) has the molecular formula C33H35ClN8O2 and a molecular weight of 611.15 g/mol. Its IUPAC name is N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 118618218
• Molecular Formula: C33H35ClN8O2
• Molecular Weight: 611.15 g/mol
• Exact Mass: 610.26
• IUPAC Name: N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4cncc(Cl)c4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C33H35ClN8O2/c1-7-30(43)37-25-17-26(29(44-6)18-28(25)41(4)15-14-40(2)3)39-33-36-13-12-24(38-33)31-23-10-8-9-11-27(23)42(5)32(31)21-16-22(34)20-35-19-21/h7-13,16-20H,1,14-15H2,2-6H3,(H,37,43)(H,36,38,39)
• InChIKey: KWLYMVLAQZSJPM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.15
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 118618218) is N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

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

The canonical SMILES for N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3c(-c4cncc(Cl)c4)n(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.

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

The InChIKey is KWLYMVLAQZSJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8O2/c1-7-30(43)37-25-17-26(29(44-6)18-28(25)41(4)15-14-40(2)3)39-33-36-13-12-24(38-33)31-23-10-8-9-11-27(23)42(5)32(31)21-16-22(34)20-35-19-21/h7-13,16-20H,1,14-15H2,2-6H3,(H,37,43)(H,36,38,39).

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

N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 611.15 g/mol, XLogP of 6.23, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[2-(5-chloro-3-pyridinyl)-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 118618218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).