4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C23H30N6OS — CID 156905925

IUPAC4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCN1CCN(c2ccc(Nc3nc(NC4CCC(O)CC4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C23H30N6OS/c1-28-11-13-29(14-12-28)18-6-2-17(3-7-18)25-23-26-20-10-15-31-21(20)22(27-23)24-16-4-8-19(30)9-5-16/h2-3,6-7,10,15-16,19,30H,4-5,8-9,11-14H2,1H3,(H2,24,25,26,27)
InChIKeyLQIVFLAVIIZMLL-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.90
Rot. Bonds5

About 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 156905925) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID156905925
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESCN1CCN(c2ccc(Nc3nc(NC4CCC(O)CC4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C23H30N6OS/c1-28-11-13-29(14-12-28)18-6-2-17(3-7-18)25-23-26-20-10-15-31-21(20)22(27-23)24-16-4-8-19(30)9-5-16/h2-3,6-7,10,15-16,19,30H,4-5,8-9,11-14H2,1H3,(H2,24,25,26,27)
InChIKeyLQIVFLAVIIZMLL-UHFFFAOYSA-N
XLogP3.90
TPSA76.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284863
4-[[2-[(1-pyridin-2-ylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 135128165
4-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]cyclohexan-1-ol
CID 112750276
(2S,3R)-3-[[2-(4-pyrrolidin-1-ylanilino)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71184833
N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide
CID 25015931
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
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
1-[4-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]but-3-en-2-one
CID 146706689
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine
CID 155068136
1-[4-[[4-[[(3E,5Z)-2-propan-2-ylsulfonylhepta-1,3,5-trien-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 138721367
4-N-(1-methylpiperidin-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 112750428

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 156905925) is 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is CN1CCN(c2ccc(Nc3nc(NC4CCC(O)CC4)c4sccc4n3)cc2)CC1.
What is the InChIKey of 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is LQIVFLAVIIZMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-28-11-13-29(14-12-28)18-6-2-17(3-7-18)25-23-26-20-10-15-31-21(20)22(27-23)24-16-4-8-19(30)9-5-16/h2-3,6-7,10,15-16,19,30H,4-5,8-9,11-14H2,1H3,(H2,24,25,26,27).
What are the key properties of 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 438.60 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 156905925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).