[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone

C24H31N5O2S2 — CID 158089389

IUPAC[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2csc(Cc3nc(NC4CCC(C)(O)CC4)c4sccc4n3)c2)CC1
InChIInChI=1S/C24H31N5O2S2/c1-24(31)6-3-17(4-7-24)25-22-21-19(5-12-32-21)26-20(27-22)14-18-13-16(15-33-18)23(30)29-10-8-28(2)9-11-29/h5,12-13,15,17,31H,3-4,6-11,14H2,1-2H3,(H,25,26,27)
InChIKeyWZFFQCDUXCPFLE-UHFFFAOYSA-N
MW485.68 g/mol
LogP3.84
Rot. Bonds5

About [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 158089389) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID158089389
Molecular FormulaC24H31N5O2S2
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC Name[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2csc(Cc3nc(NC4CCC(C)(O)CC4)c4sccc4n3)c2)CC1
InChIInChI=1S/C24H31N5O2S2/c1-24(31)6-3-17(4-7-24)25-22-21-19(5-12-32-21)26-20(27-22)14-18-13-16(15-33-18)23(30)29-10-8-28(2)9-11-29/h5,12-13,15,17,31H,3-4,6-11,14H2,1-2H3,(H,25,26,27)
InChIKeyWZFFQCDUXCPFLE-UHFFFAOYSA-N
XLogP3.84
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone 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

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
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
4-[[2-[(2-methoxy-4-pyridinyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
CID 158107691
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-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 112750428
4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 158611356
furan-3-yl-[4-(thieno[3,2-d]pyrimidin-4-ylamino)piperidin-1-yl]methanone
CID 31660307
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
1-[4-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 122470516
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
2-[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]-1-thiophen-2-ylethanone
CID 159541603
1-[(3R)-3-[[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122470523

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [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) is [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2csc(Cc3nc(NC4CCC(C)(O)CC4)c4sccc4n3)c2)CC1.
What is the InChIKey of [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WZFFQCDUXCPFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c1-24(31)6-3-17(4-7-24)25-22-21-19(5-12-32-21)26-20(27-22)14-18-13-16(15-33-18)23(30)29-10-8-28(2)9-11-29/h5,12-13,15,17,31H,3-4,6-11,14H2,1-2H3,(H,25,26,27).
What are the key properties of [5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-[[4-[(4-hydroxy-4-methylcyclohexyl)amino]thieno[3,2-d]pyrimidin-2-yl]methyl]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 485.68 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]thiophen-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 158089389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).