2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine

C22H20N8O — CID 162666390

IUPAC2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
SMILESc1nc2nc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2[nH]1
InChIInChI=1S/C22H20N8O/c1-2-15-12-25-29-18(15)11-14(1)20-27-21-19(23-13-24-21)22(28-20)26-16-3-5-17(6-4-16)30-7-9-31-10-8-30/h1-6,11-13H,7-10H2,(H,25,29)(H2,23,24,26,27,28)
InChIKeyAKZHVTAZNUPGOR-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.48
Rot. Bonds4

About 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine

2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine (PubChem CID 162666390) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
PubChem CID162666390
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
SMILESc1nc2nc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2[nH]1
InChIInChI=1S/C22H20N8O/c1-2-15-12-25-29-18(15)11-14(1)20-27-21-19(23-13-24-21)22(28-20)26-16-3-5-17(6-4-16)30-7-9-31-10-8-30/h1-6,11-13H,7-10H2,(H,25,29)(H2,23,24,26,27,28)
InChIKeyAKZHVTAZNUPGOR-UHFFFAOYSA-N
XLogP3.48
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine?
The IUPAC name of 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine (CID 162666390) is 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine.
What is the SMILES notation for 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine?
The canonical SMILES for 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine is c1nc2nc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2[nH]1.
What is the InChIKey of 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine?
The InChIKey is AKZHVTAZNUPGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-2-15-12-25-29-18(15)11-14(1)20-27-21-19(23-13-24-21)22(28-20)26-16-3-5-17(6-4-16)30-7-9-31-10-8-30/h1-6,11-13H,7-10H2,(H,25,29)(H2,23,24,26,27,28).
What are the key properties of 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine?
2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine has a molecular weight of 412.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine is sourced from PubChem (CID 162666390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).