1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

C27H31N5O3S2 — CID 139305705

IUPAC1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCC(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2ccsc12
InChIInChI=1S/C27H31N5O3S2/c1-18(2)37(34,35)24-6-4-3-5-19(24)17-28-26-25-23(13-16-36-25)30-27(31-26)29-20-7-9-21(10-8-20)32-14-11-22(33)12-15-32/h3-10,13,16,18,22,33H,11-12,14-15,17H2,1-2H3,(H2,28,29,30,31)
InChIKeyZCNXLFIQRSKZOC-UHFFFAOYSA-N
MW537.71 g/mol
LogP5.19
Rot. Bonds8

About 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol

1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (PubChem CID 139305705) has the molecular formula C27H31N5O3S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
PubChem CID139305705
Molecular FormulaC27H31N5O3S2
Molecular Weight537.71 g/mol
Exact Mass537.19
IUPAC Name1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
SMILESCC(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2ccsc12
InChIInChI=1S/C27H31N5O3S2/c1-18(2)37(34,35)24-6-4-3-5-19(24)17-28-26-25-23(13-16-36-25)30-27(31-26)29-20-7-9-21(10-8-20)32-14-11-22(33)12-15-32/h3-10,13,16,18,22,33H,11-12,14-15,17H2,1-2H3,(H2,28,29,30,31)
InChIKeyZCNXLFIQRSKZOC-UHFFFAOYSA-N
XLogP5.19
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol 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

1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936149
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
1-[4-[[5-methyl-4-[(2-methylsulfonylphenyl)methylamino]pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 134303347
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-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methyl-4-N-[(2-propan-2-ylsulfonylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303315
2-N-(5-morpholin-4-yl-2-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256325
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 153424277
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284881
(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
4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 158280904
4-N-[(2-fluorophenyl)methyl]-2-N-propan-2-ylthieno[3,2-d]pyrimidine-2,4-diamine
CID 135256958

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol (CID 139305705) is 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is CC(C)S(=O)(=O)c1ccccc1CNc1nc(Nc2ccc(N3CCC(O)CC3)cc2)nc2ccsc12.
What is the InChIKey of 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
The InChIKey is ZCNXLFIQRSKZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S2/c1-18(2)37(34,35)24-6-4-3-5-19(24)17-28-26-25-23(13-16-36-25)30-27(31-26)29-20-7-9-21(10-8-20)32-14-11-22(33)12-15-32/h3-10,13,16,18,22,33H,11-12,14-15,17H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol?
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol has a molecular weight of 537.71 g/mol, XLogP of 5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 139305705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).