N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine

C22H31N5O3Sn — CID 171091093

IUPACN-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c([Sn](C)(C)C)nn3C2CCOCC2)c(OC)c1
InChIInChI=1S/C19H22N5O3.3CH3.Sn/c1-25-15-4-3-13(17(9-15)26-2)10-20-18-16-11-23-24(19(16)22-12-21-18)14-5-7-27-8-6-14;;;;/h3-4,9,12,14H,5-8,10H2,1-2H3,(H,20,21,22);3*1H3;
InChIKeyNTJDVFKRUMEGCC-UHFFFAOYSA-N
MW532.23 g/mol
LogP3.35
Rot. Bonds7

About N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 171091093) has the molecular formula C22H31N5O3Sn and a molecular weight of 532.23 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID171091093
Molecular FormulaC22H31N5O3Sn
Molecular Weight532.23 g/mol
Exact Mass533.14
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c([Sn](C)(C)C)nn3C2CCOCC2)c(OC)c1
InChIInChI=1S/C19H22N5O3.3CH3.Sn/c1-25-15-4-3-13(17(9-15)26-2)10-20-18-16-11-23-24(19(16)22-12-21-18)14-5-7-27-8-6-14;;;;/h3-4,9,12,14H,5-8,10H2,1-2H3,(H,20,21,22);3*1H3;
InChIKeyNTJDVFKRUMEGCC-UHFFFAOYSA-N
XLogP3.35
TPSA83.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.23
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[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-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091218
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 163207711
1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171090745
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118559040
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133356772
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 146443724
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839
1-[5-[1-cyclopropyl-4-[(2,4-dimethoxyphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-3-yl]imidazo[1,2-a]pyridin-8-yl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]urea
CID 171091143
5-cyclopropyl-3-[4-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]-1,2-oxazole-4-carboxylic acid
CID 139331134
N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758
(2S,3R,4R,5R)-2-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 163256647

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine (CID 171091093) is N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2c([Sn](C)(C)C)nn3C2CCOCC2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NTJDVFKRUMEGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N5O3.3CH3.Sn/c1-25-15-4-3-13(17(9-15)26-2)10-20-18-16-11-23-24(19(16)22-12-21-18)14-5-7-27-8-6-14;;;;/h3-4,9,12,14H,5-8,10H2,1-2H3,(H,20,21,22);3*1H3;.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 532.23 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171091093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).