3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide

C26H27ClN4O3 — CID 42809628

IUPAC3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN(CC(C)C)c2nc(-c3ccco3)nc3cc(Cl)ccc23)cc1
InChIInChI=1S/C26H27ClN4O3/c1-17(2)16-31(13-12-24(32)28-19-7-9-20(33-3)10-8-19)26-21-11-6-18(27)15-22(21)29-25(30-26)23-5-4-14-34-23/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,32)
InChIKeyRKHQLPBJHGCKSO-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.04
Rot. Bonds9

About 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide

3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide (PubChem CID 42809628) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide
PubChem CID42809628
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN(CC(C)C)c2nc(-c3ccco3)nc3cc(Cl)ccc23)cc1
InChIInChI=1S/C26H27ClN4O3/c1-17(2)16-31(13-12-24(32)28-19-7-9-20(33-3)10-8-19)26-21-11-6-18(27)15-22(21)29-25(30-26)23-5-4-14-34-23/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,32)
InChIKeyRKHQLPBJHGCKSO-UHFFFAOYSA-N
XLogP6.04
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide with MolForge

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Related Compounds

N-[(2S)-butan-2-yl]-3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methoxyethyl)amino]propanamide
CID 93299995
3-[[2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-[(1S)-1-phenylethyl]propanamide
CID 93299874
3-[[7-chloro-2-(4-fluorophenyl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-propan-2-ylpropanamide
CID 42809604
N-(furan-2-ylmethyl)-3-[[2-(furan-2-yl)quinazolin-4-yl]-(2-methoxyethyl)amino]propanamide
CID 42809443
3-[[2-(furan-2-yl)quinazolin-4-yl]-(2-phenylethyl)amino]-N-[(1R)-1-phenylethyl]propanamide
CID 93300001
2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 20867716
3-[(6,8-dichloro-2-ethylquinazolin-4-yl)-(2-methoxyethyl)amino]-N-(4-methoxyphenyl)propanamide
CID 83282763
3-[furan-2-ylmethyl(methylsulfonyl)amino]-N-(4-methoxyphenyl)propanamide
CID 113138556
3-(3-chloro-N-methylsulfonylanilino)-N-(4-methoxyphenyl)propanamide
CID 113143839
3-(N-acetyl-3-chloroanilino)-N-(4-methoxyphenyl)propanamide
CID 113127294
3-(N-acetyl-4-chloro-2-methylanilino)-N-(4-methoxyphenyl)propanamide
CID 113127915
[(1R)-1-(furan-2-yl)ethyl]-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 8918132

Frequently Asked Questions

What is the IUPAC name of 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide (CID 42809628) is 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCN(CC(C)C)c2nc(-c3ccco3)nc3cc(Cl)ccc23)cc1.
What is the InChIKey of 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide?
The InChIKey is RKHQLPBJHGCKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-17(2)16-31(13-12-24(32)28-19-7-9-20(33-3)10-8-19)26-21-11-6-18(27)15-22(21)29-25(30-26)23-5-4-14-34-23/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,28,32).
What are the key properties of 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide?
3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide has a molecular weight of 478.98 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-2-(furan-2-yl)quinazolin-4-yl]-(2-methylpropyl)amino]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 42809628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).