4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C23H23N9OS — CID 59591876

IUPAC4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCSc1n[nH]c2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc4nc[nH]c4c3)c12
InChIInChI=1S/C23H23N9OS/c1-34-22-19-20(26-15-4-7-17-18(12-15)25-13-24-17)28-23(29-21(19)30-31-22)27-14-2-5-16(6-3-14)32-8-10-33-11-9-32/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H3,26,27,28,29,30,31)
InChIKeyUQMXPSWADAAMBC-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.27
Rot. Bonds6

About 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 59591876) has the molecular formula C23H23N9OS and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID59591876
Molecular FormulaC23H23N9OS
Molecular Weight473.57 g/mol
Exact Mass473.17
IUPAC Name4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCSc1n[nH]c2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc4nc[nH]c4c3)c12
InChIInChI=1S/C23H23N9OS/c1-34-22-19-20(26-15-4-7-17-18(12-15)25-13-24-17)28-23(29-21(19)30-31-22)27-14-2-5-16(6-3-14)32-8-10-33-11-9-32/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H3,26,27,28,29,30,31)
InChIKeyUQMXPSWADAAMBC-UHFFFAOYSA-N
XLogP4.27
TPSA119.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.27
H-Bond Donors ≤ 54
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

3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59591742
7-chloro-5-(4-morpholin-4-ylanilino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870849
3-[[5-(4-morpholin-4-ylanilino)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]amino]benzamide
CID 135870890
5-(4-morpholin-4-ylanilino)-7-(pyridin-4-ylmethylamino)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135870882
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
4-N-cyclopropyl-6-N-(3,4-dimethoxyphenyl)-3-methylsulfanyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59591709
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59591810
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
6-[4-(dimethylamino)phenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
CID 174581810
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
6-(6-fluoro-3-pyridinyl)-8-(4-morpholin-4-ylanilino)-2H-2,7-naphthyridin-1-one
CID 58093889

Frequently Asked Questions

What is the IUPAC name of 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 59591876) is 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is CSc1n[nH]c2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc4nc[nH]c4c3)c12.
What is the InChIKey of 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is UQMXPSWADAAMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9OS/c1-34-22-19-20(26-15-4-7-17-18(12-15)25-13-24-17)28-23(29-21(19)30-31-22)27-14-2-5-16(6-3-14)32-8-10-33-11-9-32/h2-7,12-13H,8-11H2,1H3,(H,24,25)(H3,26,27,28,29,30,31).
What are the key properties of 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 473.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).