2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide

C22H22ClFN4O2 — CID 70666946

IUPAC2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide
SMILESCC(C)N(C)c1nc2cc(F)ccc2c(=O)n1NC(=O)C1CC1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-12(2)27(3)22-25-19-10-15(24)8-9-16(19)21(30)28(22)26-20(29)18-11-17(18)13-4-6-14(23)7-5-13/h4-10,12,17-18H,11H2,1-3H3,(H,26,29)
InChIKeyHJHNQECHZRARJA-UHFFFAOYSA-N
MW428.90 g/mol
LogP3.91
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide

2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 70666946) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide
PubChem CID70666946
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide
SMILESCC(C)N(C)c1nc2cc(F)ccc2c(=O)n1NC(=O)C1CC1c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-12(2)27(3)22-25-19-10-15(24)8-9-16(19)21(30)28(22)26-20(29)18-11-17(18)13-4-6-14(23)7-5-13/h4-10,12,17-18H,11H2,1-3H3,(H,26,29)
InChIKeyHJHNQECHZRARJA-UHFFFAOYSA-N
XLogP3.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide (CID 70666946) is 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide is CC(C)N(C)c1nc2cc(F)ccc2c(=O)n1NC(=O)C1CC1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is HJHNQECHZRARJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-12(2)27(3)22-25-19-10-15(24)8-9-16(19)21(30)28(22)26-20(29)18-11-17(18)13-4-6-14(23)7-5-13/h4-10,12,17-18H,11H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide?
2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[7-fluoro-2-[methyl(propan-2-yl)amino]-4-oxoquinazolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 70666946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).