4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

C37H36ClN7O2 — CID 54041799

IUPAC4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESC#CCN(c1ccc(C(=O)NCc2cccnc2)cc1)C(C)c1cc2c(=O)n(C)c(N3CCN(c4ccccc4)CC3)nc2cc1Cl
InChIInChI=1S/C37H36ClN7O2/c1-4-17-45(30-14-12-28(13-15-30)35(46)40-25-27-9-8-16-39-24-27)26(2)31-22-32-34(23-33(31)38)41-37(42(3)36(32)47)44-20-18-43(19-21-44)29-10-6-5-7-11-29/h1,5-16,22-24,26H,17-21,25H2,2-3H3,(H,40,46)
InChIKeyLMWMRNKNIWHOTE-UHFFFAOYSA-N
MW646.20 g/mol
LogP5.44
Rot. Bonds9

About 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 54041799) has the molecular formula C37H36ClN7O2 and a molecular weight of 646.20 g/mol. Its IUPAC name is 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID54041799
Molecular FormulaC37H36ClN7O2
Molecular Weight646.20 g/mol
Exact Mass645.26
IUPAC Name4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESC#CCN(c1ccc(C(=O)NCc2cccnc2)cc1)C(C)c1cc2c(=O)n(C)c(N3CCN(c4ccccc4)CC3)nc2cc1Cl
InChIInChI=1S/C37H36ClN7O2/c1-4-17-45(30-14-12-28(13-15-30)35(46)40-25-27-9-8-16-39-24-27)26(2)31-22-32-34(23-33(31)38)41-37(42(3)36(32)47)44-20-18-43(19-21-44)29-10-6-5-7-11-29/h1,5-16,22-24,26H,17-21,25H2,2-3H3,(H,40,46)
InChIKeyLMWMRNKNIWHOTE-UHFFFAOYSA-N
XLogP5.44
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.20
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[7-chloro-3-methyl-4-oxo-2-[(4-phenylpiperazin-1-yl)methyl]quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 11828408
4-[[7-chloro-2-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 10875709
4-[[7-chloro-3-[2-(dimethylamino)ethyl]-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 22744293
methyl 2-[7-chloro-4-oxo-2-(piperidin-1-ylmethyl)-6-[[N-prop-2-ynyl-4-(pyridin-3-ylmethylcarbamoyl)anilino]methyl]quinazolin-3-yl]acetate
CID 10919234
1-methyl-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 72913541
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 10459691
5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109226474
N'-[2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]-N-(pyridin-3-ylmethyl)oxamide
CID 43996766
5-(4-formylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109230884
N-(pyridin-3-ylmethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090819
(2S)-2-[[8-oxo-7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(pyridin-3-ylmethyl)butanamide
CID 92907209
2-chloro-N-(pyridin-3-ylmethyl)benzamide
CID 669068

Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 54041799) is 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is C#CCN(c1ccc(C(=O)NCc2cccnc2)cc1)C(C)c1cc2c(=O)n(C)c(N3CCN(c4ccccc4)CC3)nc2cc1Cl.
What is the InChIKey of 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is LMWMRNKNIWHOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN7O2/c1-4-17-45(30-14-12-28(13-15-30)35(46)40-25-27-9-8-16-39-24-27)26(2)31-22-32-34(23-33(31)38)41-37(42(3)36(32)47)44-20-18-43(19-21-44)29-10-6-5-7-11-29/h1,5-16,22-24,26H,17-21,25H2,2-3H3,(H,40,46).
What are the key properties of 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?
4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 646.20 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-chloro-3-methyl-4-oxo-2-(4-phenylpiperazin-1-yl)quinazolin-6-yl]ethyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 54041799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).