4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

C31H33ClN6O2 — CID 10940680

IUPAC4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESC#CCN(Cc1cc2c(=O)n(C)c(CN(CC)CC)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C31H33ClN6O2/c1-5-15-38(25-12-10-23(11-13-25)30(39)34-19-22-9-8-14-33-18-22)20-24-16-26-28(17-27(24)32)35-29(36(4)31(26)40)21-37(6-2)7-3/h1,8-14,16-18H,6-7,15,19-21H2,2-4H3,(H,34,39)
InChIKeyUNSMFFPJYRGLQE-UHFFFAOYSA-N
MW557.10 g/mol
LogP4.39
Rot. Bonds11

About 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide

4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 10940680) has the molecular formula C31H33ClN6O2 and a molecular weight of 557.10 g/mol. Its IUPAC name is 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID10940680
Molecular FormulaC31H33ClN6O2
Molecular Weight557.10 g/mol
Exact Mass556.24
IUPAC Name4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
SMILESC#CCN(Cc1cc2c(=O)n(C)c(CN(CC)CC)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C31H33ClN6O2/c1-5-15-38(25-12-10-23(11-13-25)30(39)34-19-22-9-8-14-33-18-22)20-24-16-26-28(17-27(24)32)35-29(36(4)31(26)40)21-37(6-2)7-3/h1,8-14,16-18H,6-7,15,19-21H2,2-4H3,(H,34,39)
InChIKeyUNSMFFPJYRGLQE-UHFFFAOYSA-N
XLogP4.39
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide (CID 10940680) is 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is C#CCN(Cc1cc2c(=O)n(C)c(CN(CC)CC)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1.
What is the InChIKey of 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is UNSMFFPJYRGLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O2/c1-5-15-38(25-12-10-23(11-13-25)30(39)34-19-22-9-8-14-33-18-22)20-24-16-26-28(17-27(24)32)35-29(36(4)31(26)40)21-37(6-2)7-3/h1,8-14,16-18H,6-7,15,19-21H2,2-4H3,(H,34,39).
What are the key properties of 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide?
4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 557.10 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-2-(diethylaminomethyl)-3-methyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 10940680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).