N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

C32H30F2N8O3 — CID 58293228

About N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide

N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 58293228) has the molecular formula C32H30F2N8O3 and a molecular weight of 612.64 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 58293228
• Molecular Formula: C32H30F2N8O3
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.24
• IUPAC Name: N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• SMILES: O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCO)CC5)cc4)ccc23)n[nH]1)Nc1cc(F)cc(F)c1
• InChI: InChI=1S/C32H30F2N8O3/c33-23-14-24(34)16-25(15-23)37-30(44)18-26-17-29(40-39-26)38-31-27-6-5-22(13-28(27)35-19-36-31)20-1-3-21(4-2-20)32(45)42-9-7-41(8-10-42)11-12-43/h1-6,13-17,19,43H,7-12,18H2,(H,37,44)(H2,35,36,38,39,40)
• InChIKey: IIEXCIBAZWKRJY-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 139.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The IUPAC name of N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 58293228) is N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

What is the SMILES notation for N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The canonical SMILES for N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCO)CC5)cc4)ccc23)n[nH]1)Nc1cc(F)cc(F)c1.

What is the InChIKey of N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

The InChIKey is IIEXCIBAZWKRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N8O3/c33-23-14-24(34)16-25(15-23)37-30(44)18-26-17-29(40-39-26)38-31-27-6-5-22(13-28(27)35-19-36-31)20-1-3-21(4-2-20)32(45)42-9-7-41(8-10-42)11-12-43/h1-6,13-17,19,43H,7-12,18H2,(H,37,44)(H2,35,36,38,39,40).

What are the key properties of N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?

N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 612.64 g/mol, XLogP of 3.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 58293228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).