3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

C26H30ClFN6O2 — CID 137348777

IUPAC3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCCC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3cc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C26H30ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,29,30,31)
InChIKeyKQSULURPARMUKT-UHFFFAOYSA-N
MW513.02 g/mol
LogP4.04
Rot. Bonds7

About 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide

3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 137348777) has the molecular formula C26H30ClFN6O2 and a molecular weight of 513.02 g/mol. Its IUPAC name is 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
PubChem CID137348777
Molecular FormulaC26H30ClFN6O2
Molecular Weight513.02 g/mol
Exact Mass512.21
IUPAC Name3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCCC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3cc(-c4ccccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C26H30ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,29,30,31)
InChIKeyKQSULURPARMUKT-UHFFFAOYSA-N
XLogP4.04
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide with MolForge

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Related Compounds

Divarasib
CID 146624881
AV-412 free base
CID 9806229
6-Chloro-4-phenyl-2-(piperazin-1-yl)quinazoline
CID 658787
(2E)-3-(3-Chlorophenyl)-N-[2-(4-ethylpiperazin-1-YL)-4-methylquinolin-6-YL]prop-2-enamide
CID 15987648
5-(4-((3-Chlorobenzyl)amino)-2-(4-(2-(dimethylamino)ethyl)piperazin-1-yl)quinazolin-6-yl)-1-methylpyridin-2(1H)-one
CID 129182189
4-(2-chlorophenyl)-N-ethyl-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide
CID 86276126
4-(6-Chloro-4-phenyl-quinazolin-2-yl)-3,4-dihydro-1H-quinoxalin-2-one
CID 1068828
2-(2-Chlorophenyl)-4-piperazin-1-ylquinazoline
CID 3232608
6-chloro-2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)quinazolin-4-amine
CID 25178131
6-chloro-2-(4-methylpiperazin-1-yl)-N-propan-2-ylquinazolin-4-amine
CID 25178132
N-[(4-aminophenyl)methyl]-6-chloro-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178341
6-chloro-N-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178342

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide (CID 137348777) is 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is CCC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3cc(-c4ccccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?
The InChIKey is KQSULURPARMUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O2/c1-4-23(35)33-11-13-34(14-12-33)25-19-15-20(27)18(17-7-5-6-8-21(17)28)16-22(19)30-26(31-25)29-10-9-24(36)32(2)3/h5-8,15-16H,4,9-14H2,1-3H3,(H,29,30,31).
What are the key properties of 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide?
3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 513.02 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-chloro-7-(2-fluorophenyl)-4-(4-propanoylpiperazin-1-yl)quinazolin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 137348777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).