N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C28H27F2N7O3 — CID 122475571

About N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122475571) has the molecular formula C28H27F2N7O3 and a molecular weight of 547.57 g/mol. Its IUPAC name is N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 122475571
• Molecular Formula: C28H27F2N7O3
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.21
• IUPAC Name: N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2cc(=O)[nH]c3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1
• InChI: InChI=1S/C28H27F2N7O3/c1-2-23(39)32-18-5-3-4-17(14-18)19-15-24(40)33-21-16-31-28(35-27(19)21)34-20-6-7-22(26(30)25(20)29)37-10-8-36(9-11-37)12-13-38/h2-7,14-16,38H,1,8-13H2,(H,32,39)(H,33,40)(H,31,34,35)
• InChIKey: DWNBMAJXZNWADG-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 126.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122475571) is N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2cc(=O)[nH]c3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1.

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

The InChIKey is DWNBMAJXZNWADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O3/c1-2-23(39)32-18-5-3-4-17(14-18)19-15-24(40)33-21-16-31-28(35-27(19)21)34-20-6-7-22(26(30)25(20)29)37-10-8-36(9-11-37)12-13-38/h2-7,14-16,38H,1,8-13H2,(H,32,39)(H,33,40)(H,31,34,35).

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

N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 547.57 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).