N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C30H28F2N8O3 — CID 122474270

About N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122474270) has the molecular formula C30H28F2N8O3 and a molecular weight of 586.60 g/mol. Its IUPAC name is N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 122474270
• Molecular Formula: C30H28F2N8O3
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.23
• IUPAC Name: N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(C)c(C#N)c(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc32)c1
• InChI: InChI=1S/C30H28F2N8O3/c1-3-25(42)35-19-5-4-6-20(15-19)40-18(2)21(16-33)28(43)22-17-34-30(37-29(22)40)36-23-7-8-24(27(32)26(23)31)39-11-9-38(10-12-39)13-14-41/h3-8,15,17,41H,1,9-14H2,2H3,(H,35,42)(H,34,36,37)
• InChIKey: DCYIXZNBNWGRQI-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 139.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122474270) is N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(C)c(C#N)c(=O)c3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc32)c1.

What is the InChIKey of N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The InChIKey is DCYIXZNBNWGRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N8O3/c1-3-25(42)35-19-5-4-6-20(15-19)40-18(2)21(16-33)28(43)22-17-34-30(37-29(22)40)36-23-7-8-24(27(32)26(23)31)39-11-9-38(10-12-39)13-14-41/h3-8,15,17,41H,1,9-14H2,2H3,(H,35,42)(H,34,36,37).

What are the key properties of N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 586.60 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122474270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).