methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate

C18H20N6O4S — CID 10180144

IUPACmethyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cnc(SC)nc1Nc1ccc2cn[nH]c2c1)C(C)O
InChIInChI=1S/C18H20N6O4S/c1-9(25)14(17(27)28-2)22-16(26)12-8-19-18(29-3)23-15(12)21-11-5-4-10-7-20-24-13(10)6-11/h4-9,14,25H,1-3H3,(H,20,24)(H,22,26)(H,19,21,23)
InChIKeyIKQUCESFRAGDBE-UHFFFAOYSA-N
MW416.46 g/mol
LogP1.47
Rot. Bonds7

About methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate

methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate (PubChem CID 10180144) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate
PubChem CID10180144
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Namemethyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1cnc(SC)nc1Nc1ccc2cn[nH]c2c1)C(C)O
InChIInChI=1S/C18H20N6O4S/c1-9(25)14(17(27)28-2)22-16(26)12-8-19-18(29-3)23-15(12)21-11-5-4-10-7-20-24-13(10)6-11/h4-9,14,25H,1-3H3,(H,20,24)(H,22,26)(H,19,21,23)
InChIKeyIKQUCESFRAGDBE-UHFFFAOYSA-N
XLogP1.47
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-hydroxyethyl)-4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 505746
[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 505770
4-(1H-indazol-5-ylamino)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 10180860
methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate
CID 99793353
6-fluoro-2-(1H-indazol-6-ylamino)-N-(4-propan-2-ylphenyl)pyridine-3-carboxamide
CID 10221920
4-(1H-indazol-5-ylamino)-2-methylsulfanyl-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 505757
methanethiol;4-[[2-[methyl(methylsulfanyl)amino]-4-pyridinyl]amino]-2-methylsulfanyl-N-propan-2-ylpyrimidine-5-carboxamide
CID 142557440
amino 4-aminooxy-2-(1H-indazol-6-ylamino)pyrimidine-5-carboxylate
CID 148771208
methyl 2-(1H-indazol-6-yl)propanoate
CID 70809324
2-(1H-indazol-6-ylamino)-6-methyl-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 508482
N-(4-fluorophenyl)-4-(3-hydroxyanilino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 91453117
2-[(1-carbamoylcyclopropyl)amino]-4-(1H-indazol-6-ylamino)pyrimidine-5-carboxamide
CID 152790325

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate (CID 10180144) is methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate is COC(=O)C(NC(=O)c1cnc(SC)nc1Nc1ccc2cn[nH]c2c1)C(C)O.
What is the InChIKey of methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate?
The InChIKey is IKQUCESFRAGDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-9(25)14(17(27)28-2)22-16(26)12-8-19-18(29-3)23-15(12)21-11-5-4-10-7-20-24-13(10)6-11/h4-9,14,25H,1-3H3,(H,20,24)(H,22,26)(H,19,21,23).
What are the key properties of methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate?
methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate has a molecular weight of 416.46 g/mol, XLogP of 1.47, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-(1H-indazol-6-ylamino)-2-methylsulfanylpyrimidine-5-carbonyl]amino]butanoate is sourced from PubChem (CID 10180144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).