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

C32H30F2N8O3 — CID 58293250

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

N-(2,3-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 58293250) has the molecular formula C32H30F2N8O3 and a molecular weight of 612.64 g/mol. Its IUPAC name is N-(2,3-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-(2,3-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
• PubChem CID: 58293250
• Molecular Formula: C32H30F2N8O3
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.24
• IUPAC Name: N-(2,3-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)Nc1cccc(F)c1F
• InChI: InChI=1S/C32H30F2N8O3/c33-25-2-1-3-26(30(25)34)37-29(44)18-23-17-28(40-39-23)38-31-24-9-8-22(16-27(24)35-19-36-31)20-4-6-21(7-5-20)32(45)42-12-10-41(11-13-42)14-15-43/h1-9,16-17,19,43H,10-15,18H2,(H,37,44)(H2,35,36,38,39,40)
• InChIKey: MORTXFHUHXOJEY-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-(2,3-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-(2,3-difluorophenyl)-2-[3-[[7-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 58293250) is N-(2,3-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-(2,3-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-(2,3-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)Nc1cccc(F)c1F.

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

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

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

N-(2,3-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-(2,3-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 58293250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).