4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine

C27H30N4O3S2 — CID 158280904

IUPAC4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCC(C)(C)CS(=O)(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccsc23)cc1
InChIInChI=1S/C27H30N4O3S2/c1-27(2,3)18-36(32,33)22-10-4-19(5-11-22)24-25-23(12-17-35-25)29-26(30-24)28-20-6-8-21(9-7-20)31-13-15-34-16-14-31/h4-12,17H,13-16,18H2,1-3H3,(H,28,29,30)
InChIKeyFKRBXFKNQFEKCG-UHFFFAOYSA-N
MW522.70 g/mol
LogP5.76
Rot. Bonds6

About 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine

4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 158280904) has the molecular formula C27H30N4O3S2 and a molecular weight of 522.70 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID158280904
Molecular FormulaC27H30N4O3S2
Molecular Weight522.70 g/mol
Exact Mass522.18
IUPAC Name4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESCC(C)(C)CS(=O)(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccsc23)cc1
InChIInChI=1S/C27H30N4O3S2/c1-27(2,3)18-36(32,33)22-10-4-19(5-11-22)24-25-23(12-17-35-25)29-26(30-24)28-20-6-8-21(9-7-20)31-13-15-34-16-14-31/h4-12,17H,13-16,18H2,1-3H3,(H,28,29,30)
InChIKeyFKRBXFKNQFEKCG-UHFFFAOYSA-N
XLogP5.76
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine with MolForge

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Related Compounds

2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
2-[3-[4-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 90296652
5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 147837982
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284881
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584
2-N-(5-morpholin-4-yl-2-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256325
4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59591810
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
2-chloro-4-[4-(2,2-dimethylpropylsulfonyl)phenyl]thieno[3,2-d]pyrimidine;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile;2-[4-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxan-4-yl]acetonitrile;2-[3-[4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
CID 160881848
4-[1-[4-(aminomethyl)oxan-4-yl]pyrazol-4-yl]-N-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
CID 155131368
6-[4-(dimethylamino)phenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
CID 174581810
4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
CID 59591687

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine (CID 158280904) is 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine is CC(C)(C)CS(=O)(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccsc23)cc1.
What is the InChIKey of 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is FKRBXFKNQFEKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2/c1-27(2,3)18-36(32,33)22-10-4-19(5-11-22)24-25-23(12-17-35-25)29-26(30-24)28-20-6-8-21(9-7-20)31-13-15-34-16-14-31/h4-12,17H,13-16,18H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?
4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 522.70 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 158280904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).