1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C21H28N8O — CID 68774816

IUPAC1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nc2c1cnn2C1CCC(N)CC1
InChIInChI=1S/C21H28N8O/c22-14-1-5-17(6-2-14)29-20-18(13-24-29)19(23)26-21(27-20)25-15-3-7-16(8-4-15)28-9-11-30-12-10-28/h3-4,7-8,13-14,17H,1-2,5-6,9-12,22H2,(H3,23,25,26,27)
InChIKeyXXWJOTWEAPAIBQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.43
Rot. Bonds4

About 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 68774816) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID68774816
Molecular FormulaC21H28N8O
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nc2c1cnn2C1CCC(N)CC1
InChIInChI=1S/C21H28N8O/c22-14-1-5-17(6-2-14)29-20-18(13-24-29)19(23)26-21(27-20)25-15-3-7-16(8-4-15)28-9-11-30-12-10-28/h3-4,7-8,13-14,17H,1-2,5-6,9-12,22H2,(H3,23,25,26,27)
InChIKeyXXWJOTWEAPAIBQ-UHFFFAOYSA-N
XLogP2.43
TPSA120.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

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Related Compounds

1-cyclopropyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68771386
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4,5-triamine
CID 58786809
1-cyclopentyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-one
CID 59686676
1-cyclopropyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-methylsulfonylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68771850
6-chloro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 121468961
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
1-(4-morpholin-4-ylphenyl)piperidin-4-amine
CID 63180022
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
6-bromo-8-cyclopentyl-5-methyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 10227878
5-bromo-3-N-(4-morpholin-4-ylphenyl)pyrazine-2,3-diamine
CID 152621698
5-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxan-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 171547233
8-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)-9-phenylpurine-2,6-diamine
CID 67088253

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 68774816) is 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2c1cnn2C1CCC(N)CC1.
What is the InChIKey of 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is XXWJOTWEAPAIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c22-14-1-5-17(6-2-14)29-20-18(13-24-29)19(23)26-21(27-20)25-15-3-7-16(8-4-15)28-9-11-30-12-10-28/h3-4,7-8,13-14,17H,1-2,5-6,9-12,22H2,(H3,23,25,26,27).
What are the key properties of 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 408.51 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 68774816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).