N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

C26H32N10O2 — CID 142747498

About N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide

N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 142747498) has the molecular formula C26H32N10O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 142747498
• Molecular Formula: C26H32N10O2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.27
• IUPAC Name: N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ncccc43)n2)c(OC)cc1N(C)CCNC
• InChI: InChI=1S/C26H32N10O2/c1-7-23(37)30-17-15-18(21(38-6)16-20(17)35(5)14-13-27-2)31-26-29-12-10-22(32-26)36-19-9-8-11-28-24(19)25(33-36)34(3)4/h7-12,15-16,27H,1,13-14H2,2-6H3,(H,30,37)(H,29,31,32)
• InChIKey: YPRCLPPXHMGSAR-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide (CID 142747498) is N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3nc(N(C)C)c4ncccc43)n2)c(OC)cc1N(C)CCNC.

What is the InChIKey of N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is YPRCLPPXHMGSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O2/c1-7-23(37)30-17-15-18(21(38-6)16-20(17)35(5)14-13-27-2)31-26-29-12-10-22(32-26)36-19-9-8-11-28-24(19)25(33-36)34(3)4/h7-12,15-16,27H,1,13-14H2,2-6H3,(H,30,37)(H,29,31,32).

What are the key properties of N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide?

N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 516.61 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[3-(dimethylamino)pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 142747498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).