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

C32H30F2N8O2 — CID 58293252

IUPAC2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCF)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C32H30F2N8O2/c33-10-11-41-12-14-42(15-13-41)32(44)22-6-4-21(5-7-22)23-8-9-27-28(16-23)35-20-36-31(27)38-29-18-26(39-40-29)19-30(43)37-25-3-1-2-24(34)17-25/h1-9,16-18,20H,10-15,19H2,(H,37,43)(H2,35,36,38,39,40)
InChIKeyVOQHBSXMINVQRD-UHFFFAOYSA-N
MW596.64 g/mol
LogP4.81
Rot. Bonds9

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

2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 58293252) has the molecular formula C32H30F2N8O2 and a molecular weight of 596.64 g/mol. Its IUPAC name is 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
PubChem CID58293252
Molecular FormulaC32H30F2N8O2
Molecular Weight596.64 g/mol
Exact Mass596.25
IUPAC Name2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
SMILESO=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCF)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1
InChIInChI=1S/C32H30F2N8O2/c33-10-11-41-12-14-42(15-13-41)32(44)22-6-4-21(5-7-22)23-8-9-27-28(16-23)35-20-36-31(27)38-29-18-26(39-40-29)19-30(43)37-25-3-1-2-24(34)17-25/h1-9,16-18,20H,10-15,19H2,(H,37,43)(H2,35,36,38,39,40)
InChIKeyVOQHBSXMINVQRD-UHFFFAOYSA-N
XLogP4.81
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide (CID 58293252) is 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is O=C(Cc1cc(Nc2ncnc3cc(-c4ccc(C(=O)N5CCN(CCF)CC5)cc4)ccc23)n[nH]1)Nc1cccc(F)c1.
What is the InChIKey of 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is VOQHBSXMINVQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N8O2/c33-10-11-41-12-14-42(15-13-41)32(44)22-6-4-21(5-7-22)23-8-9-27-28(16-23)35-20-36-31(27)38-29-18-26(39-40-29)19-30(43)37-25-3-1-2-24(34)17-25/h1-9,16-18,20H,10-15,19H2,(H,37,43)(H2,35,36,38,39,40).
What are the key properties of 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide?
2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 596.64 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-[4-[4-(2-fluoroethyl)piperazine-1-carbonyl]phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 58293252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).