methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

C26H32FN5O4S — CID 58809765

IUPACmethyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H32FN5O4S/c1-17(2)24(26(33)36-4)30-25-20-7-5-6-8-21(20)28-23(29-25)16-31-11-13-32(14-12-31)37(34,35)22-15-19(27)10-9-18(22)3/h5-10,15,17,24H,11-14,16H2,1-4H3,(H,28,29,30)/t24-/m0/s1
InChIKeyDRYVYAKMWMUUON-DEOSSOPVSA-N
MW529.64 g/mol
LogP3.19
Rot. Bonds8

About methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate

methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (PubChem CID 58809765) has the molecular formula C26H32FN5O4S and a molecular weight of 529.64 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
PubChem CID58809765
Molecular FormulaC26H32FN5O4S
Molecular Weight529.64 g/mol
Exact Mass529.22
IUPAC Namemethyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C26H32FN5O4S/c1-17(2)24(26(33)36-4)30-25-20-7-5-6-8-21(20)28-23(29-25)16-31-11-13-32(14-12-31)37(34,35)22-15-19(27)10-9-18(22)3/h5-10,15,17,24H,11-14,16H2,1-4H3,(H,28,29,30)/t24-/m0/s1
InChIKeyDRYVYAKMWMUUON-DEOSSOPVSA-N
XLogP3.19
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.19
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-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate (CID 58809765) is methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
The InChIKey is DRYVYAKMWMUUON-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32FN5O4S/c1-17(2)24(26(33)36-4)30-25-20-7-5-6-8-21(20)28-23(29-25)16-31-11-13-32(14-12-31)37(34,35)22-15-19(27)10-9-18(22)3/h5-10,15,17,24H,11-14,16H2,1-4H3,(H,28,29,30)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[2-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate has a molecular weight of 529.64 g/mol, XLogP of 3.19, 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-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 58809765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).