6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C26H21FN6O2 — CID 42807989

IUPAC6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(-n2nc3nc(NCc4ccc5c(c4)OCO5)nc(-c4ccc(F)cc4)c3c2N)c1
InChIInChI=1S/C26H21FN6O2/c1-15-3-2-4-19(11-15)33-24(28)22-23(17-6-8-18(27)9-7-17)30-26(31-25(22)32-33)29-13-16-5-10-20-21(12-16)35-14-34-20/h2-12H,13-14,28H2,1H3,(H,29,31,32)
InChIKeyXSCWJQZCLNBNGI-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.85
Rot. Bonds5

About 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42807989) has the molecular formula C26H21FN6O2 and a molecular weight of 468.49 g/mol. Its IUPAC name is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42807989
Molecular FormulaC26H21FN6O2
Molecular Weight468.49 g/mol
Exact Mass468.17
IUPAC Name6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(-n2nc3nc(NCc4ccc5c(c4)OCO5)nc(-c4ccc(F)cc4)c3c2N)c1
InChIInChI=1S/C26H21FN6O2/c1-15-3-2-4-19(11-15)33-24(28)22-23(17-6-8-18(27)9-7-17)30-26(31-25(22)32-33)29-13-16-5-10-20-21(12-16)35-14-34-20/h2-12H,13-14,28H2,1H3,(H,29,31,32)
InChIKeyXSCWJQZCLNBNGI-UHFFFAOYSA-N
XLogP4.85
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953
4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808034
2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807960
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668068
2-(3-methylphenyl)-6-N-(2-morpholin-4-ylethyl)-4-thiophen-3-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808519
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297361
6-N-benzyl-4-(2,4-difluorophenyl)-2-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808298
2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93128140
2-tert-butyl-6-N-[(3-fluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667649
4-(3-fluorophenyl)-2-(4-fluorophenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668860
4-(3-fluorophenyl)-2-(3-methylphenyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42668905
4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668511

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42807989) is 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cc1cccc(-n2nc3nc(NCc4ccc5c(c4)OCO5)nc(-c4ccc(F)cc4)c3c2N)c1.
What is the InChIKey of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is XSCWJQZCLNBNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O2/c1-15-3-2-4-19(11-15)33-24(28)22-23(17-6-8-18(27)9-7-17)30-26(31-25(22)32-33)29-13-16-5-10-20-21(12-16)35-14-34-20/h2-12H,13-14,28H2,1H3,(H,29,31,32).
What are the key properties of 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 468.49 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluorophenyl)-2-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42807989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).