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

C33H33FN8O2 — CID 58293235

IUPACN-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCCCN1CCN(C(=O)c2ccc(-c3ccc4c(Nc5cc(CC(=O)Nc6cccc(F)c6)[nH]n5)ncnc4c3)cc2)CC1
InChIInChI=1S/C33H33FN8O2/c1-2-12-41-13-15-42(16-14-41)33(44)23-8-6-22(7-9-23)24-10-11-28-29(17-24)35-21-36-32(28)38-30-19-27(39-40-30)20-31(43)37-26-5-3-4-25(34)18-26/h3-11,17-19,21H,2,12-16,20H2,1H3,(H,37,43)(H2,35,36,38,39,40)
InChIKeyKTKXLVHJXNIQCA-UHFFFAOYSA-N
MW592.68 g/mol
LogP5.25
Rot. Bonds9

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

N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (PubChem CID 58293235) has the molecular formula C33H33FN8O2 and a molecular weight of 592.68 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
PubChem CID58293235
Molecular FormulaC33H33FN8O2
Molecular Weight592.68 g/mol
Exact Mass592.27
IUPAC NameN-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
SMILESCCCN1CCN(C(=O)c2ccc(-c3ccc4c(Nc5cc(CC(=O)Nc6cccc(F)c6)[nH]n5)ncnc4c3)cc2)CC1
InChIInChI=1S/C33H33FN8O2/c1-2-12-41-13-15-42(16-14-41)33(44)23-8-6-22(7-9-23)24-10-11-28-29(17-24)35-21-36-32(28)38-30-19-27(39-40-30)20-31(43)37-26-5-3-4-25(34)18-26/h3-11,17-19,21H,2,12-16,20H2,1H3,(H,37,43)(H2,35,36,38,39,40)
InChIKeyKTKXLVHJXNIQCA-UHFFFAOYSA-N
XLogP5.25
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide (CID 58293235) is N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is CCCN1CCN(C(=O)c2ccc(-c3ccc4c(Nc5cc(CC(=O)Nc6cccc(F)c6)[nH]n5)ncnc4c3)cc2)CC1.
What is the InChIKey of N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
The InChIKey is KTKXLVHJXNIQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O2/c1-2-12-41-13-15-42(16-14-41)33(44)23-8-6-22(7-9-23)24-10-11-28-29(17-24)35-21-36-32(28)38-30-19-27(39-40-30)20-31(43)37-26-5-3-4-25(34)18-26/h3-11,17-19,21H,2,12-16,20H2,1H3,(H,37,43)(H2,35,36,38,39,40).
What are the key properties of N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide?
N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide has a molecular weight of 592.68 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[3-[[7-[4-(4-propylpiperazine-1-carbonyl)phenyl]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide is sourced from PubChem (CID 58293235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).