N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

C29H37N9O3 — CID 170144433

About N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 170144433) has the molecular formula C29H37N9O3 and a molecular weight of 559.68 g/mol. Its IUPAC name is N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 170144433
• Molecular Formula: C29H37N9O3
• Molecular Weight: 559.68 g/mol
• Exact Mass: 559.30
• IUPAC Name: N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4nc(OC)n(C(C)C)c4c3)n2)c(OCC)cc1N(C)CCNC
• InChI: InChI=1S/C29H37N9O3/c1-8-26(39)33-21-15-22(25(41-9-2)16-23(21)37(6)13-12-30-5)35-28-31-11-10-20(34-28)19-14-24-27(32-17-19)36-29(40-7)38(24)18(3)4/h8,10-11,14-18,30H,1,9,12-13H2,2-7H3,(H,33,39)(H,31,34,35)
• InChIKey: KLHKFJXOPKGZIR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 131.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.68
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (CID 170144433) is N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cnc4nc(OC)n(C(C)C)c4c3)n2)c(OCC)cc1N(C)CCNC.

What is the InChIKey of N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is KLHKFJXOPKGZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3/c1-8-26(39)33-21-15-22(25(41-9-2)16-23(21)37(6)13-12-30-5)35-28-31-11-10-20(34-28)19-14-24-27(32-17-19)36-29(40-7)38(24)18(3)4/h8,10-11,14-18,30H,1,9,12-13H2,2-7H3,(H,33,39)(H,31,34,35).

What are the key properties of N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 559.68 g/mol, XLogP of 4.40, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-ethoxy-5-[[4-(2-methoxy-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 170144433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).