4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide

C25H30ClN7O2 — CID 58809395

IUPAC4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C25H30ClN7O2/c1-16(2)22(23(27)34)31-24-19-8-3-4-9-20(19)29-21(30-24)15-32-10-12-33(13-11-32)25(35)28-18-7-5-6-17(26)14-18/h3-9,14,16,22H,10-13,15H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,31)/t22-/m0/s1
InChIKeyZFALMPYDPFTXGA-QFIPXVFZSA-N
MW496.02 g/mol
LogP3.55
Rot. Bonds7

About 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide

4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide (PubChem CID 58809395) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide
PubChem CID58809395
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C25H30ClN7O2/c1-16(2)22(23(27)34)31-24-19-8-3-4-9-20(19)29-21(30-24)15-32-10-12-33(13-11-32)25(35)28-18-7-5-6-17(26)14-18/h3-9,14,16,22H,10-13,15H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,31)/t22-/m0/s1
InChIKeyZFALMPYDPFTXGA-QFIPXVFZSA-N
XLogP3.55
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 58808890
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 58808931
methyl (2S)-2-[[2-[[4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809730
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808866
(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808918
(2S)-3-methyl-2-[[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808970
(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809182
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide (CID 58809395) is 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide is CC(C)[C@H](Nc1nc(CN2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide?
The InChIKey is ZFALMPYDPFTXGA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-16(2)22(23(27)34)31-24-19-8-3-4-9-20(19)29-21(30-24)15-32-10-12-33(13-11-32)25(35)28-18-7-5-6-17(26)14-18/h3-9,14,16,22H,10-13,15H2,1-2H3,(H2,27,34)(H,28,35)(H,29,30,31)/t22-/m0/s1.
What are the key properties of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide?
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide has a molecular weight of 496.02 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58809395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).