1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C24H20ClFN6O — CID 146624818

IUPAC1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C24H20ClFN6O/c1-2-19(33)31-7-9-32(10-8-31)24-16-12-17(25)20(21(26)23(16)28-13-29-24)22-15-6-4-3-5-14(15)11-18(27)30-22/h2-6,11-13H,1,7-10H2,(H2,27,30)
InChIKeyNTEQZXDGHYXSAT-UHFFFAOYSA-N
MW462.92 g/mol
LogP4.05
Rot. Bonds3

About 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146624818) has the molecular formula C24H20ClFN6O and a molecular weight of 462.92 g/mol. Its IUPAC name is 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID146624818
Molecular FormulaC24H20ClFN6O
Molecular Weight462.92 g/mol
Exact Mass462.14
IUPAC Name1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C24H20ClFN6O/c1-2-19(33)31-7-9-32(10-8-31)24-16-12-17(25)20(21(26)23(16)28-13-29-24)22-15-6-4-3-5-14(15)11-18(27)30-22/h2-6,11-13H,1,7-10H2,(H2,27,30)
InChIKeyNTEQZXDGHYXSAT-UHFFFAOYSA-N
XLogP4.05
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Divarasib
CID 146624881
AV-412 free base
CID 9806229
Aminoisoquinoline, 12b
CID 44473101
Aminoisoquinoline, 13
CID 44473102
N-[4-[(3-chloro-4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
CID 44564526
N-[4-[(3-chloro-4-fluorophenyl)methyl]-7-[(E)-4-morpholin-4-ylbut-1-enyl]pyrido[3,2-d]pyrimidin-6-yl]prop-2-enamide
CID 44564527
1-(4-Amino-quinazolin-7-ylmethyl)-4-(5-chloro-1H-indol-2-ylmethyl)-piperazin-2-one
CID 44383519
4-(2-chloro-6-methylphenyl)-N-(3-ethylphenyl)-2-(pyridin-3-yl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54582584
6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227894
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
CID 58227950
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
2-amino-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 88884677

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146624818) is 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4nc(N)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NTEQZXDGHYXSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O/c1-2-19(33)31-7-9-32(10-8-31)24-16-12-17(25)20(21(26)23(16)28-13-29-24)22-15-6-4-3-5-14(15)11-18(27)30-22/h2-6,11-13H,1,7-10H2,(H2,27,30).
What are the key properties of 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.92 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146624818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).