4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C26H35N5OS — CID 158611356

IUPAC4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCN1CCC(N(C)c2ccc(Cc3nc(NC4CCC(O)CC4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C26H35N5OS/c1-30-14-11-21(12-15-30)31(2)20-7-3-18(4-8-20)17-24-28-23-13-16-33-25(23)26(29-24)27-19-5-9-22(32)10-6-19/h3-4,7-8,13,16,19,21-22,32H,5-6,9-12,14-15,17H2,1-2H3,(H,27,28,29)
InChIKeyMYIVWRUMMMAAML-UHFFFAOYSA-N
MW465.67 g/mol
LogP4.53
Rot. Bonds6

About 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 158611356) has the molecular formula C26H35N5OS and a molecular weight of 465.67 g/mol. Its IUPAC name is 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID158611356
Molecular FormulaC26H35N5OS
Molecular Weight465.67 g/mol
Exact Mass465.26
IUPAC Name4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCN1CCC(N(C)c2ccc(Cc3nc(NC4CCC(O)CC4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C26H35N5OS/c1-30-14-11-21(12-15-30)31(2)20-7-3-18(4-8-20)17-24-28-23-13-16-33-25(23)26(29-24)27-19-5-9-22(32)10-6-19/h3-4,7-8,13,16,19,21-22,32H,5-6,9-12,14-15,17H2,1-2H3,(H,27,28,29)
InChIKeyMYIVWRUMMMAAML-UHFFFAOYSA-N
XLogP4.53
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 112750276
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
4-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 112750428
[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
N-[4-[(cyclopropylamino)methyl]phenyl]-N,1-dimethylpiperidin-4-amine
CID 43280922
4-[[2-[(2-methoxy-4-pyridinyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]-1-methylcyclohexan-1-ol
CID 158107691
4-N-(4-methoxycyclohexyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 145256416
N,N-dimethyl-4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-amine;(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[(2-methoxy-4-pyridinyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclopentane-1,2-diol;N-methyl-4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-amine;bis(4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-amine);4-[2-[(3-methyl-1,2-thiazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]oxycyclohexan-1-ol
CID 158026446
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
1-N,4-N-dimethyl-4-N-(1-methylpiperidin-4-yl)benzene-1,4-diamine
CID 117041410
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
4-[[2-[(1-pyridin-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 135128165

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 158611356) is 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is CN1CCC(N(C)c2ccc(Cc3nc(NC4CCC(O)CC4)c4sccc4n3)cc2)CC1.
What is the InChIKey of 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is MYIVWRUMMMAAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5OS/c1-30-14-11-21(12-15-30)31(2)20-7-3-18(4-8-20)17-24-28-23-13-16-33-25(23)26(29-24)27-19-5-9-22(32)10-6-19/h3-4,7-8,13,16,19,21-22,32H,5-6,9-12,14-15,17H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 465.67 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]methyl]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 158611356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).