2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C25H27N5O3S2 — CID 134256328

IUPAC2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2ccsc12
InChIInChI=1S/C25H27N5O3S2/c1-17(2)35(31,32)22-6-4-3-5-20(22)27-24-23-21(11-16-34-23)28-25(29-24)26-18-7-9-19(10-8-18)30-12-14-33-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyNWNGGFIARHQTRK-UHFFFAOYSA-N
MW509.66 g/mol
LogP5.20
Rot. Bonds7

About 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 134256328) has the molecular formula C25H27N5O3S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID134256328
Molecular FormulaC25H27N5O3S2
Molecular Weight509.66 g/mol
Exact Mass509.16
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2ccsc12
InChIInChI=1S/C25H27N5O3S2/c1-17(2)35(31,32)22-6-4-3-5-20(22)27-24-23-21(11-16-34-23)28-25(29-24)26-18-7-9-19(10-8-18)30-12-14-33-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyNWNGGFIARHQTRK-UHFFFAOYSA-N
XLogP5.20
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284881
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
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
4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 158280904
2-(dimethylamino)-N-[4-methoxy-3-[[4-(2-propan-2-ylsulfonylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 138721923
8-(4-morpholin-4-ylanilino)-6-(2-propan-2-ylsulfonylanilino)-2H-2,7-naphthyridin-1-one
CID 66887970
5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 25225945
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
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584
2-morpholin-4-yl-N-[3-[[4-(2-propan-2-ylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]acetamide
CID 140936181
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936149

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 134256328) is 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2ccsc12.
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is NWNGGFIARHQTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S2/c1-17(2)35(31,32)22-6-4-3-5-20(22)27-24-23-21(11-16-34-23)28-25(29-24)26-18-7-9-19(10-8-18)30-12-14-33-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 509.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 134256328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).