3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid

C21H27N5O5S — CID 59446902

IUPAC3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
InChIInChI=1S/C21H27N5O5S/c1-14-11-16(32(30,31)24-10-9-20(27)28)7-8-17(14)26-21(29)18-12-19(23-13-22-18)25-15-5-3-2-4-6-15/h7-8,11-13,15,24H,2-6,9-10H2,1H3,(H,26,29)(H,27,28)(H,22,23,25)
InChIKeyZPDLGPDCPBDJCX-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.53
Rot. Bonds9

About 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid

3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid (PubChem CID 59446902) has the molecular formula C21H27N5O5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
PubChem CID59446902
Molecular FormulaC21H27N5O5S
Molecular Weight461.54 g/mol
Exact Mass461.17
IUPAC Name3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid
SMILESCc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
InChIInChI=1S/C21H27N5O5S/c1-14-11-16(32(30,31)24-10-9-20(27)28)7-8-17(14)26-21(29)18-12-19(23-13-22-18)25-15-5-3-2-4-6-15/h7-8,11-13,15,24H,2-6,9-10H2,1H3,(H,26,29)(H,27,28)(H,22,23,25)
InChIKeyZPDLGPDCPBDJCX-UHFFFAOYSA-N
XLogP2.53
TPSA150.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid (CID 59446902) is 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid is Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1.
What is the InChIKey of 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
The InChIKey is ZPDLGPDCPBDJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S/c1-14-11-16(32(30,31)24-10-9-20(27)28)7-8-17(14)26-21(29)18-12-19(23-13-22-18)25-15-5-3-2-4-6-15/h7-8,11-13,15,24H,2-6,9-10H2,1H3,(H,26,29)(H,27,28)(H,22,23,25).
What are the key properties of 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid?
3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid has a molecular weight of 461.54 g/mol, XLogP of 2.53, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-(cyclohexylamino)pyrimidine-4-carbonyl]amino]-3-methylphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 59446902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).