N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide

C26H25F2N7O3 — CID 147406997

About N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide

N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide (PubChem CID 147406997) has the molecular formula C26H25F2N7O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide
• PubChem CID: 147406997
• Molecular Formula: C26H25F2N7O3
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCC(n2c(=O)c(Oc3ccc(F)cc3F)cc3cnc(Nc4cnn(C)c4)nc32)C1
• InChI: InChI=1S/C26H25F2N7O3/c1-3-23(36)31-17-5-4-6-19(11-17)35-24-15(12-29-26(33-24)32-18-13-30-34(2)14-18)9-22(25(35)37)38-21-8-7-16(27)10-20(21)28/h3,7-10,12-14,17,19H,1,4-6,11H2,2H3,(H,31,36)(H,29,32,33)
• InChIKey: DPWAHOHPTRMMPT-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 115.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	4.12
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-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide (CID 147406997) is N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCC(n2c(=O)c(Oc3ccc(F)cc3F)cc3cnc(Nc4cnn(C)c4)nc32)C1.

What is the InChIKey of N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide?

The InChIKey is DPWAHOHPTRMMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O3/c1-3-23(36)31-17-5-4-6-19(11-17)35-24-15(12-29-26(33-24)32-18-13-30-34(2)14-18)9-22(25(35)37)38-21-8-7-16(27)10-20(21)28/h3,7-10,12-14,17,19H,1,4-6,11H2,2H3,(H,31,36)(H,29,32,33).

What are the key properties of N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide?

N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide has a molecular weight of 521.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(2,4-difluorophenoxy)-2-[(1-methylpyrazol-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 147406997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).