N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C26H27ClN8O2 — CID 73292361

About N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 73292361) has the molecular formula C26H27ClN8O2 and a molecular weight of 519.01 g/mol. Its IUPAC name is N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 73292361
• Molecular Formula: C26H27ClN8O2
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.19
• IUPAC Name: N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
• InChI: InChI=1S/C26H27ClN8O2/c1-4-24(36)30-19-13-20(23(37-3)14-22(19)34-11-9-33(2)10-12-34)31-26-28-16-18(27)25(32-26)17-15-29-35-8-6-5-7-21(17)35/h4-8,13-16H,1,9-12H2,2-3H3,(H,30,36)(H,28,31,32)
• InChIKey: SOSWXMRNLZWISK-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	4.07
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-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 73292361) is N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1.

What is the InChIKey of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is SOSWXMRNLZWISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O2/c1-4-24(36)30-19-13-20(23(37-3)14-22(19)34-11-9-33(2)10-12-34)31-26-28-16-18(27)25(32-26)17-15-29-35-8-6-5-7-21(17)35/h4-8,13-16H,1,9-12H2,2-3H3,(H,30,36)(H,28,31,32).

What are the key properties of N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 519.01 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 73292361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).