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

C25H30FN5O4S — CID 58809286

IUPACmethyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C25H30FN5O4S/c1-17(2)23(25(32)35-3)29-24-20-9-4-5-10-21(20)27-22(28-24)16-30-11-13-31(14-12-30)36(33,34)19-8-6-7-18(26)15-19/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,27,28,29)/t23-/m0/s1
InChIKeyZYWGZLBWFNOBHM-QHCPKHFHSA-N
MW515.61 g/mol
LogP2.88
Rot. Bonds8

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

methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58809286) has the molecular formula C25H30FN5O4S and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58809286
Molecular FormulaC25H30FN5O4S
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC Namemethyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C25H30FN5O4S/c1-17(2)23(25(32)35-3)29-24-20-9-4-5-10-21(20)27-22(28-24)16-30-11-13-31(14-12-30)36(33,34)19-8-6-7-18(26)15-19/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,27,28,29)/t23-/m0/s1
InChIKeyZYWGZLBWFNOBHM-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58809286) is methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is ZYWGZLBWFNOBHM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30FN5O4S/c1-17(2)23(25(32)35-3)29-24-20-9-4-5-10-21(20)27-22(28-24)16-30-11-13-31(14-12-30)36(33,34)19-8-6-7-18(26)15-19/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,27,28,29)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[4-(3-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-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58809286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).