N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide

C27H32N8O2 — CID 118578882

About N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide

N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide (PubChem CID 118578882) has the molecular formula C27H32N8O2 and a molecular weight of 500.61 g/mol. Its IUPAC name is N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide
• PubChem CID: 118578882
• Molecular Formula: C27H32N8O2
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.26
• IUPAC Name: N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC)nc1N(C)CCNC
• InChI: InChI=1S/C27H32N8O2/c1-6-24(36)30-21-16-22(26(37-7-2)33-25(21)34(4)15-14-28-3)32-27-29-13-12-20(31-27)19-17-35(5)23-11-9-8-10-18(19)23/h6,8-13,16-17,28H,1,7,14-15H2,2-5H3,(H,30,36)(H,29,31,32)
• InChIKey: JKUFNGNKQXCEIB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
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-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide (CID 118578882) is N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OCC)nc1N(C)CCNC.

What is the InChIKey of N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide?

The InChIKey is JKUFNGNKQXCEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O2/c1-6-24(36)30-21-16-22(26(37-7-2)33-25(21)34(4)15-14-28-3)32-27-29-13-12-20(31-27)19-17-35(5)23-11-9-8-10-18(19)23/h6,8-13,16-17,28H,1,7,14-15H2,2-5H3,(H,30,36)(H,29,31,32).

What are the key properties of N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide?

N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide has a molecular weight of 500.61 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-ethoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 118578882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).