N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

C17H17N9O — CID 90104809

IUPACN-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESc1n[nH]c(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)n1
InChIInChI=1S/C17H17N9O/c1-3-12(26-5-7-27-8-6-26)4-2-11(1)21-15-14-13(9-19-24-14)22-17(23-15)16-18-10-20-25-16/h1-4,9-10H,5-8H2,(H,19,24)(H,18,20,25)(H,21,22,23)
InChIKeyQTJWZQWGGQLCKO-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.72
Rot. Bonds4

About N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine

N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 90104809) has the molecular formula C17H17N9O and a molecular weight of 363.39 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID90104809
Molecular FormulaC17H17N9O
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC NameN-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
SMILESc1n[nH]c(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)n1
InChIInChI=1S/C17H17N9O/c1-3-12(26-5-7-27-8-6-26)4-2-11(1)21-15-14-13(9-19-24-14)22-17(23-15)16-18-10-20-25-16/h1-4,9-10H,5-8H2,(H,19,24)(H,18,20,25)(H,21,22,23)
InChIKeyQTJWZQWGGQLCKO-UHFFFAOYSA-N
XLogP1.72
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.72
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

N-(4-morpholin-4-ylphenyl)-5-(1,3-oxazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 118380597
5-(4-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138008
5-(2-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138155
N-(4-morpholin-4-ylphenyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138160
2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
CID 118413153
N-(4-morpholin-4-ylphenyl)-7H-pyrazolo[5,4-c][1,5]naphthyridin-6-amine
CID 71139410
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
1-[4-[4-[[5-(1,3-oxazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70981917
1-[4-[4-[[5-(furan-3-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 90104280
7,8-dimethoxy-N-(4-morpholin-4-ylphenyl)-3H-pyrazolo[5,4-c]quinolin-4-amine
CID 70977016
1-[4-[4-[[5-(1,3-thiazol-4-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 66574833
N-[4-(4-tert-butylpiperazin-1-yl)phenyl]-5-(4-methoxyphenyl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138126

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine (CID 90104809) is N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is c1n[nH]c(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]ncc3n2)n1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is QTJWZQWGGQLCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N9O/c1-3-12(26-5-7-27-8-6-26)4-2-11(1)21-15-14-13(9-19-24-14)22-17(23-15)16-18-10-20-25-16/h1-4,9-10H,5-8H2,(H,19,24)(H,18,20,25)(H,21,22,23).
What are the key properties of N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine?
N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 363.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 90104809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).