methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C25H30FN5O4S — CID 58809739

IUPACmethyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C25H30FN5O4S/c1-17(2)23(25(32)35-3)29-24-18-8-4-6-10-20(18)27-22(28-24)16-30-12-14-31(15-13-30)36(33,34)21-11-7-5-9-19(21)26/h4-11,17,23H,12-16H2,1-3H3,(H,27,28,29)/t23-/m0/s1
InChIKeyNPXPDVIHELYJKK-QHCPKHFHSA-N
MW515.61 g/mol
LogP2.88
Rot. Bonds8

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

methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58809739) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58809739
Molecular FormulaC25H30FN5O4S
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Namemethyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C25H30FN5O4S/c1-17(2)23(25(32)35-3)29-24-18-8-4-6-10-20(18)27-22(28-24)16-30-12-14-31(15-13-30)36(33,34)21-11-7-5-9-19(21)26/h4-11,17,23H,12-16H2,1-3H3,(H,27,28,29)/t23-/m0/s1
InChIKeyNPXPDVIHELYJKK-QHCPKHFHSA-N
XLogP2.88
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58808932
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167
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)-3-methyl-2-[[2-[[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809679
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809267
(2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808911
(2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809203
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808957
methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
(2S)-3-methyl-2-[[2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]butanamide
CID 58808962
(2S)-3-methyl-2-[[2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58808852
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 90978264

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58809739) is methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is NPXPDVIHELYJKK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-17(2)23(25(32)35-3)29-24-18-8-4-6-10-20(18)27-22(28-24)16-30-12-14-31(15-13-30)36(33,34)21-11-7-5-9-19(21)26/h4-11,17,23H,12-16H2,1-3H3,(H,27,28,29)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 515.61 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58809739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).