(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C25H27N7O4S — CID 51035165

IUPAC(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCc1nc(NCCCc2cccc3[nH]ncc23)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C25H27N7O4S/c1-14-21(23(34)31-19(24(35)36)13-27-22(33)20-9-5-11-37-20)15(2)30-25(29-14)26-10-4-7-16-6-3-8-18-17(16)12-28-32-18/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,27,33)(H,28,32)(H,31,34)(H,35,36)(H,26,29,30)/t19-/m0/s1
InChIKeyUHPOWORJPZCSPA-IBGZPJMESA-N
MW521.60 g/mol
LogP2.69
Rot. Bonds11

About (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 51035165) has the molecular formula C25H27N7O4S and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID51035165
Molecular FormulaC25H27N7O4S
Molecular Weight521.60 g/mol
Exact Mass521.18
IUPAC Name(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCc1nc(NCCCc2cccc3[nH]ncc23)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
InChIInChI=1S/C25H27N7O4S/c1-14-21(23(34)31-19(24(35)36)13-27-22(33)20-9-5-11-37-20)15(2)30-25(29-14)26-10-4-7-16-6-3-8-18-17(16)12-28-32-18/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,27,33)(H,28,32)(H,31,34)(H,35,36)(H,26,29,30)/t19-/m0/s1
InChIKeyUHPOWORJPZCSPA-IBGZPJMESA-N
XLogP2.69
TPSA161.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 51035165) is (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is Cc1nc(NCCCc2cccc3[nH]ncc23)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is UHPOWORJPZCSPA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27N7O4S/c1-14-21(23(34)31-19(24(35)36)13-27-22(33)20-9-5-11-37-20)15(2)30-25(29-14)26-10-4-7-16-6-3-8-18-17(16)12-28-32-18/h3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,27,33)(H,28,32)(H,31,34)(H,35,36)(H,26,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 521.60 g/mol, XLogP of 2.69, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 51035165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).