2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

C23H22F2N6O — CID 93298684

IUPAC2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(-c2nc(NC[C@H]3CCCO3)nc3nn(-c4cc(F)ccc4F)c(N)c23)c1
InChIInChI=1S/C23H22F2N6O/c1-13-4-2-5-14(10-13)20-19-21(26)31(18-11-15(24)7-8-17(18)25)30-22(19)29-23(28-20)27-12-16-6-3-9-32-16/h2,4-5,7-8,10-11,16H,3,6,9,12,26H2,1H3,(H,27,29,30)/t16-/m1/s1
InChIKeyRCCCSRPMWYGDLZ-MRXNPFEDSA-N
MW436.47 g/mol
LogP4.24
Rot. Bonds5

About 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 93298684) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID93298684
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCc1cccc(-c2nc(NC[C@H]3CCCO3)nc3nn(-c4cc(F)ccc4F)c(N)c23)c1
InChIInChI=1S/C23H22F2N6O/c1-13-4-2-5-14(10-13)20-19-21(26)31(18-11-15(24)7-8-17(18)25)30-22(19)29-23(28-20)27-12-16-6-3-9-32-16/h2,4-5,7-8,10-11,16H,3,6,9,12,26H2,1H3,(H,27,29,30)/t16-/m1/s1
InChIKeyRCCCSRPMWYGDLZ-MRXNPFEDSA-N
XLogP4.24
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 93298684) is 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cc1cccc(-c2nc(NC[C@H]3CCCO3)nc3nn(-c4cc(F)ccc4F)c(N)c23)c1.
What is the InChIKey of 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is RCCCSRPMWYGDLZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-13-4-2-5-14(10-13)20-19-21(26)31(18-11-15(24)7-8-17(18)25)30-22(19)29-23(28-20)27-12-16-6-3-9-32-16/h2,4-5,7-8,10-11,16H,3,6,9,12,26H2,1H3,(H,27,29,30)/t16-/m1/s1.
What are the key properties of 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 436.47 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-4-(3-methylphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 93298684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).