(2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

C28H38N6O3S — CID 143397010

IUPAC(2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCNC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C28H38N6O3S/c1-19(2)21-10-12-22(13-11-21)38(36,37)34-16-14-33(15-17-34)18-25-30-24-9-7-6-8-23(24)27(31-25)32-26(20(3)4)28(35)29-5/h6-13,19-20,26H,14-18H2,1-5H3,(H,29,35)(H,30,31,32)/t26-/m0/s1
InChIKeyYZSGXGJXIVDBJP-SANMLTNESA-N
MW538.72 g/mol
LogP3.44
Rot. Bonds9

About (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

(2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 143397010) has the molecular formula C28H38N6O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID143397010
Molecular FormulaC28H38N6O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC Name(2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCNC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C28H38N6O3S/c1-19(2)21-10-12-22(13-11-21)38(36,37)34-16-14-33(15-17-34)18-25-30-24-9-7-6-8-23(24)27(31-25)32-26(20(3)4)28(35)29-5/h6-13,19-20,26H,14-18H2,1-5H3,(H,29,35)(H,30,31,32)/t26-/m0/s1
InChIKeyYZSGXGJXIVDBJP-SANMLTNESA-N
XLogP3.44
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.72
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58808852
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167
(2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809203
methyl (2S)-2-[[2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58808932
(2S)-2-[[2-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808866
(2S)-3-methyl-2-[[2-[[4-(3-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809159
methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809739
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
methyl (2S)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809679
(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
(2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808911

Frequently Asked Questions

What is the IUPAC name of (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 143397010) is (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is CNC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is YZSGXGJXIVDBJP-SANMLTNESA-N. The full InChI is InChI=1S/C28H38N6O3S/c1-19(2)21-10-12-22(13-11-21)38(36,37)34-16-14-33(15-17-34)18-25-30-24-9-7-6-8-23(24)27(31-25)32-26(20(3)4)28(35)29-5/h6-13,19-20,26H,14-18H2,1-5H3,(H,29,35)(H,30,31,32)/t26-/m0/s1.
What are the key properties of (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 538.72 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,3-dimethyl-2-[[2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 143397010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).