3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

C25H28ClN7O3S — CID 162372216

IUPAC3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C25H28ClN7O3S/c26-19-9-4-5-10-20(19)32-24-31-16-18(23(36)30-15-17-7-2-1-3-8-17)22(33-24)27-12-6-13-28-25(37)29-14-11-21(34)35/h1-5,7-10,16H,6,11-15H2,(H,30,36)(H,34,35)(H2,28,29,37)(H2,27,31,32,33)
InChIKeyQZHQVJPLNNCTRW-UHFFFAOYSA-N
MW542.07 g/mol
LogP3.54
Rot. Bonds13

About 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid

3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (PubChem CID 162372216) has the molecular formula C25H28ClN7O3S and a molecular weight of 542.07 g/mol. Its IUPAC name is 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
PubChem CID162372216
Molecular FormulaC25H28ClN7O3S
Molecular Weight542.07 g/mol
Exact Mass541.17
IUPAC Name3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C25H28ClN7O3S/c26-19-9-4-5-10-20(19)32-24-31-16-18(23(36)30-15-17-7-2-1-3-8-17)22(33-24)27-12-6-13-28-25(37)29-14-11-21(34)35/h1-5,7-10,16H,6,11-15H2,(H,30,36)(H,34,35)(H2,28,29,37)(H2,27,31,32,33)
InChIKeyQZHQVJPLNNCTRW-UHFFFAOYSA-N
XLogP3.54
TPSA140.30 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.07
LogP ≤ 53.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid with MolForge

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Related Compounds

Citarinostat
CID 53340426
2-(2-chloro-phenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid N-benzylamide
CID 9978707
N-(4-chlorophenyl)-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxamide
CID 44443795
4-amino-2-(3-chloroanilino)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 44529119
3-[3-[[2-(Benzylamino)-5-chloropyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 164612142
3-[3-[[2-(2-Chloroanilino)-5-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372207
3-[3-[[2-(2-Chloroanilino)-5-ethoxycarbonylpyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 162372209
US9868729, Example 171
CID 44594083
US9868729, Example 172
CID 44594516
4-anilino-2-[(2,5-dichlorophenyl)methylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 164623396
SIRT5 inhibitor 7
CID 168679824
3-[3-[[2-(2-chloroanilino)-5-[[(1R)-1-phenylpropyl]carbamoyl]pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid
CID 172442092

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The IUPAC name of 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid (CID 162372216) is 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The canonical SMILES for 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NCc1ccccc1.
What is the InChIKey of 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
The InChIKey is QZHQVJPLNNCTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O3S/c26-19-9-4-5-10-20(19)32-24-31-16-18(23(36)30-15-17-7-2-1-3-8-17)22(33-24)27-12-6-13-28-25(37)29-14-11-21(34)35/h1-5,7-10,16H,6,11-15H2,(H,30,36)(H,34,35)(H2,28,29,37)(H2,27,31,32,33).
What are the key properties of 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid?
3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid has a molecular weight of 542.07 g/mol, XLogP of 3.54, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(benzylcarbamoyl)-2-(2-chloroanilino)pyrimidin-4-yl]amino]propylcarbamothioylamino]propanoic acid is sourced from PubChem (CID 162372216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).