(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

C25H32N6O3S — CID 58808852

IUPAC(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nc(N[C@H](C(N)=O)C(C)C)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C25H32N6O3S/c1-17(2)23(24(26)32)29-25-20-6-4-5-7-21(20)27-22(28-25)16-30-12-14-31(15-13-30)35(33,34)19-10-8-18(3)9-11-19/h4-11,17,23H,12-16H2,1-3H3,(H2,26,32)(H,27,28,29)/t23-/m0/s1
InChIKeyYASJZJCFVRAQJF-QHCPKHFHSA-N
MW496.64 g/mol
LogP2.37
Rot. Bonds8

About (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58808852) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID58808852
Molecular FormulaC25H32N6O3S
Molecular Weight496.64 g/mol
Exact Mass496.23
IUPAC Name(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3nc(N[C@H](C(N)=O)C(C)C)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C25H32N6O3S/c1-17(2)23(24(26)32)29-25-20-6-4-5-7-21(20)27-22(28-25)16-30-12-14-31(15-13-30)35(33,34)19-10-8-18(3)9-11-19/h4-11,17,23H,12-16H2,1-3H3,(H2,26,32)(H,27,28,29)/t23-/m0/s1
InChIKeyYASJZJCFVRAQJF-QHCPKHFHSA-N
XLogP2.37
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-methyl-2-[[2-[[4-(3-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809159
(2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809203
(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808866
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167
(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide
CID 58808962
methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate
CID 58808990
methyl (2S)-2-[[2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58808932
(2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808911
(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809687
(2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 143397010
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809477

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 58808852) is (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is Cc1ccc(S(=O)(=O)N2CCN(Cc3nc(N[C@H](C(N)=O)C(C)C)c4ccccc4n3)CC2)cc1.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is YASJZJCFVRAQJF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-17(2)23(24(26)32)29-25-20-6-4-5-7-21(20)27-22(28-25)16-30-12-14-31(15-13-30)35(33,34)19-10-8-18(3)9-11-19/h4-11,17,23H,12-16H2,1-3H3,(H2,26,32)(H,27,28,29)/t23-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 496.64 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58808852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).