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

C26H26F2N8O2 — CID 122616635

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

N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide (PubChem CID 122616635) has the molecular formula C26H26F2N8O2 and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
• PubChem CID: 122616635
• Molecular Formula: C26H26F2N8O2
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2n[nH]c3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1
• InChI: InChI=1S/C26H26F2N8O2/c1-2-21(38)30-17-5-3-4-16(14-17)24-25-19(33-34-24)15-29-26(32-25)31-18-6-7-20(23(28)22(18)27)36-10-8-35(9-11-36)12-13-37/h2-7,14-15,37H,1,8-13H2,(H,30,38)(H,33,34)(H,29,31,32)
• InChIKey: UCOMVVZMBAVVBN-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 122.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	3.28
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-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide (CID 122616635) is N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2n[nH]c3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1.

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

The InChIKey is UCOMVVZMBAVVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O2/c1-2-21(38)30-17-5-3-4-16(14-17)24-25-19(33-34-24)15-29-26(32-25)31-18-6-7-20(23(28)22(18)27)36-10-8-35(9-11-36)12-13-37/h2-7,14-15,37H,1,8-13H2,(H,30,38)(H,33,34)(H,29,31,32).

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

N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide has a molecular weight of 520.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122616635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).