3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide

C26H21ClN6O2 — CID 135894304

IUPAC3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide
SMILESNCc1cccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1
InChIInChI=1S/C26H21ClN6O2/c27-20-7-4-16(5-8-20)23(32-25(34)18-3-1-2-15(10-18)12-28)24-31-22-9-6-17(19-13-29-30-14-19)11-21(22)26(35)33-24/h1-11,13-14,23H,12,28H2,(H,29,30)(H,32,34)(H,31,33,35)
InChIKeyTWIVYLNQJXOFFE-UHFFFAOYSA-N
MW484.95 g/mol
LogP3.94
Rot. Bonds6

About 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide

3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide (PubChem CID 135894304) has the molecular formula C26H21ClN6O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide
PubChem CID135894304
Molecular FormulaC26H21ClN6O2
Molecular Weight484.95 g/mol
Exact Mass484.14
IUPAC Name3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide
SMILESNCc1cccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1
InChIInChI=1S/C26H21ClN6O2/c27-20-7-4-16(5-8-20)23(32-25(34)18-3-1-2-15(10-18)12-28)24-31-22-9-6-17(19-13-29-30-14-19)11-21(22)26(35)33-24/h1-11,13-14,23H,12,28H2,(H,29,30)(H,32,34)(H,31,33,35)
InChIKeyTWIVYLNQJXOFFE-UHFFFAOYSA-N
XLogP3.94
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide?
The IUPAC name of 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide (CID 135894304) is 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide?
The canonical SMILES for 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide is NCc1cccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)c1.
What is the InChIKey of 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide?
The InChIKey is TWIVYLNQJXOFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O2/c27-20-7-4-16(5-8-20)23(32-25(34)18-3-1-2-15(10-18)12-28)24-31-22-9-6-17(19-13-29-30-14-19)11-21(22)26(35)33-24/h1-11,13-14,23H,12,28H2,(H,29,30)(H,32,34)(H,31,33,35).
What are the key properties of 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide?
3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide has a molecular weight of 484.95 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(4-chlorophenyl)-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]methyl]benzamide is sourced from PubChem (CID 135894304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).