N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C25H29ClN6O2 — CID 42932653

IUPACN-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1
InChIInChI=1S/C25H29ClN6O2/c1-16(2)22(30-24(33)17-7-3-5-9-19(17)26)25(34)32-13-11-31(12-14-32)15-21-28-20-10-6-4-8-18(20)23(27)29-21/h3-10,16,22H,11-15H2,1-2H3,(H,30,33)(H2,27,28,29)
InChIKeyYLZGQSZHMPLWOR-UHFFFAOYSA-N
MW481.00 g/mol
LogP2.96
Rot. Bonds6

About N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 42932653) has the molecular formula C25H29ClN6O2 and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
PubChem CID42932653
Molecular FormulaC25H29ClN6O2
Molecular Weight481.00 g/mol
Exact Mass480.20
IUPAC NameN-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1
InChIInChI=1S/C25H29ClN6O2/c1-16(2)22(30-24(33)17-7-3-5-9-19(17)26)25(34)32-13-11-31(12-14-32)15-21-28-20-10-6-4-8-18(20)23(27)29-21/h3-10,16,22H,11-15H2,1-2H3,(H,30,33)(H2,27,28,29)
InChIKeyYLZGQSZHMPLWOR-UHFFFAOYSA-N
XLogP2.96
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31866245
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 34700412
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
2-chloro-N-[1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55969914
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 37132593
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 89381203
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 9226292
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251591

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 42932653) is N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)N1CCN(Cc2nc(N)c3ccccc3n2)CC1.
What is the InChIKey of N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The InChIKey is YLZGQSZHMPLWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O2/c1-16(2)22(30-24(33)17-7-3-5-9-19(17)26)25(34)32-13-11-31(12-14-32)15-21-28-20-10-6-4-8-18(20)23(27)29-21/h3-10,16,22H,11-15H2,1-2H3,(H,30,33)(H2,27,28,29).
What are the key properties of N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 481.00 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 42932653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).