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

C22H19F3N6O — CID 93298726

IUPAC2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3cccc(F)c3)nc(NC[C@H]3CCCO3)nc2nn1-c1cc(F)ccc1F
InChIInChI=1S/C22H19F3N6O/c23-13-4-1-3-12(9-13)19-18-20(26)31(17-10-14(24)6-7-16(17)25)30-21(18)29-22(28-19)27-11-15-5-2-8-32-15/h1,3-4,6-7,9-10,15H,2,5,8,11,26H2,(H,27,29,30)/t15-/m1/s1
InChIKeyTYGUJFKKHOAVEZ-OAHLLOKOSA-N
MW440.43 g/mol
LogP4.07
Rot. Bonds5

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

2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 93298726) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID93298726
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3cccc(F)c3)nc(NC[C@H]3CCCO3)nc2nn1-c1cc(F)ccc1F
InChIInChI=1S/C22H19F3N6O/c23-13-4-1-3-12(9-13)19-18-20(26)31(17-10-14(24)6-7-16(17)25)30-21(18)29-22(28-19)27-11-15-5-2-8-32-15/h1,3-4,6-7,9-10,15H,2,5,8,11,26H2,(H,27,29,30)/t15-/m1/s1
InChIKeyTYGUJFKKHOAVEZ-OAHLLOKOSA-N
XLogP4.07
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297361
2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93128140
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297649
2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297587
4-(4-chlorophenyl)-2-methyl-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297471
2-(4-methoxyphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93128101
4-(3-chloro-4-fluorophenyl)-2-(2-chlorophenyl)-6-N-(2-pyrrolidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669410
2-(2,4-dichlorophenyl)-6-N-(2-morpholin-4-ylethyl)-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807899
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808067
4,6-dichloro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 124585342
4-N-(3-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 41148526
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668159

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-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-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 93298726) is 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3cccc(F)c3)nc(NC[C@H]3CCCO3)nc2nn1-c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is TYGUJFKKHOAVEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19F3N6O/c23-13-4-1-3-12(9-13)19-18-20(26)31(17-10-14(24)6-7-16(17)25)30-21(18)29-22(28-19)27-11-15-5-2-8-32-15/h1,3-4,6-7,9-10,15H,2,5,8,11,26H2,(H,27,29,30)/t15-/m1/s1.
What are the key properties of 2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 440.43 g/mol, XLogP of 4.07, 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-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 93298726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).