3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C28H25N5O — CID 163890856

IUPAC3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(C3C=CC=C4C=CCC[C@H]43)c12
InChIInChI=1S/C28H25N5O/c1-34-24-15-14-20(18-8-3-2-4-9-18)16-23(24)31-27-25-26(32-33-28(25)30-17-29-27)22-13-7-11-19-10-5-6-12-21(19)22/h2-5,7-11,13-17,21-22H,6,12H2,1H3,(H2,29,30,31,32,33)/t21-,22?/m1/s1
InChIKeyQBKCYZFJUQTMRM-ZMFCMNQTSA-N
MW447.54 g/mol
LogP6.32
Rot. Bonds5

About 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 163890856) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID163890856
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(C3C=CC=C4C=CCC[C@H]43)c12
InChIInChI=1S/C28H25N5O/c1-34-24-15-14-20(18-8-3-2-4-9-18)16-23(24)31-27-25-26(32-33-28(25)30-17-29-27)22-13-7-11-19-10-5-6-12-21(19)22/h2-5,7-11,13-17,21-22H,6,12H2,1H3,(H2,29,30,31,32,33)/t21-,22?/m1/s1
InChIKeyQBKCYZFJUQTMRM-ZMFCMNQTSA-N
XLogP6.32
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxy-5-pyridin-2-ylphenyl)-3-(2H-pyrrol-5-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 162176008
fluoromethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 145388033
3-bromo-N-[5-(furan-2-yl)-2-methoxyphenyl]-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 121487957
3-cyclopenta-1,4-dien-1-yl-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-(furan-2-yl)-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-(1H-pyrrol-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-(2-methoxy-5-phenylphenyl)-3-thiophen-2-yl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 160780917
3-[4-[2-methoxy-3-[4-[4-(2-methoxy-5-phenylanilino)-1H-pyrazolo[5,4-d]pyrimidin-3-yl]-1H-pyrazol-3-yl]-5-phenylanilino]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]benzamide
CID 137245153
N-[5-[[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]amino]-2-methoxyphenyl]formamide
CID 19610633
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
(2-methoxy-5-phenylanilino)azanium chloride
CID 11368724
N-(2-methoxy-5-phenylphenyl)-1H-imidazole-2-carboxamide
CID 86010017
2-methoxy-N-(3-methylcyclohexyl)-5-phenylaniline
CID 2847498
4-(4,5-dihydro-1,3-thiazol-2-yl)-N-(2-methoxy-5-phenylphenyl)pyrimidin-2-amine
CID 71175270
5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 163890856) is 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(C3C=CC=C4C=CCC[C@H]43)c12.
What is the InChIKey of 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QBKCYZFJUQTMRM-ZMFCMNQTSA-N. The full InChI is InChI=1S/C28H25N5O/c1-34-24-15-14-20(18-8-3-2-4-9-18)16-23(24)31-27-25-26(32-33-28(25)30-17-29-27)22-13-7-11-19-10-5-6-12-21(19)22/h2-5,7-11,13-17,21-22H,6,12H2,1H3,(H2,29,30,31,32,33)/t21-,22?/m1/s1.
What are the key properties of 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 447.54 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-1,7,8,8a-tetrahydronaphthalen-1-yl]-N-(2-methoxy-5-phenylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 163890856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).