5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide

C22H28N6O2S2 — CID 158089385

IUPAC5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide
SMILESCC1(O)CCC(Nc2nc(Cc3cc(C(=O)N[C@@H]4CCNC4)ns3)nc3ccsc23)CC1
InChIInChI=1S/C22H28N6O2S2/c1-22(30)6-2-13(3-7-22)24-20-19-16(5-9-31-19)26-18(27-20)11-15-10-17(28-32-15)21(29)25-14-4-8-23-12-14/h5,9-10,13-14,23,30H,2-4,6-8,11-12H2,1H3,(H,25,29)(H,24,26,27)/t13?,14-,22?/m1/s1
InChIKeyUPEVXLNYXFFRKT-BJCXIENYSA-N
MW472.64 g/mol
LogP2.94
Rot. Bonds6

About 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide

5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide (PubChem CID 158089385) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide
PubChem CID158089385
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC Name5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide
SMILESCC1(O)CCC(Nc2nc(Cc3cc(C(=O)N[C@@H]4CCNC4)ns3)nc3ccsc23)CC1
InChIInChI=1S/C22H28N6O2S2/c1-22(30)6-2-13(3-7-22)24-20-19-16(5-9-31-19)26-18(27-20)11-15-10-17(28-32-15)21(29)25-14-4-8-23-12-14/h5,9-10,13-14,23,30H,2-4,6-8,11-12H2,1H3,(H,25,29)(H,24,26,27)/t13?,14-,22?/m1/s1
InChIKeyUPEVXLNYXFFRKT-BJCXIENYSA-N
XLogP2.94
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide with MolForge

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Related Compounds

5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-piperidin-4-yl-1,2-thiazole-3-carboxamide
CID 157361996
[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 158089389
1-[4-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]-2-piperidin-4-ylethanone
CID 159427998
4-[[2-[(2-methoxy-4-pyridinyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
CID 158107691
2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-[(3R)-pyrrolidin-3-yl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 122420545
tert-butyl N-[3-[[2-[(3-methyl-1,2-thiazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]carbamate
CID 160703519
2-(2-amino-4-pyridinyl)-N-pyrrolidin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 123869691
2-[[(1S)-1-pyridin-2-ylethyl]amino]-N-pyrrolidin-3-ylthieno[3,2-d]pyrimidine-4-carboxamide
CID 163408066
6-methyl-N-pyrrolidin-3-ylpyridine-2-carboxamide;dihydrochloride
CID 119451522
1,5-dimethyl-N-pyrrolidin-3-ylpyrazole-3-carboxamide;hydrochloride
CID 119451610
4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 158611356
2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(4-nitrosocyclohexyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 145256388

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide?
The IUPAC name of 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide (CID 158089385) is 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide?
The canonical SMILES for 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide is CC1(O)CCC(Nc2nc(Cc3cc(C(=O)N[C@@H]4CCNC4)ns3)nc3ccsc23)CC1.
What is the InChIKey of 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide?
The InChIKey is UPEVXLNYXFFRKT-BJCXIENYSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-22(30)6-2-13(3-7-22)24-20-19-16(5-9-31-19)26-18(27-20)11-15-10-17(28-32-15)21(29)25-14-4-8-23-12-14/h5,9-10,13-14,23,30H,2-4,6-8,11-12H2,1H3,(H,25,29)(H,24,26,27)/t13?,14-,22?/m1/s1.
What are the key properties of 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide?
5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide has a molecular weight of 472.64 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-pyrrolidin-3-yl]-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 158089385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).