2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine

C22H20F2N6O — CID 93128140

IUPAC2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)cc3)nc(NC[C@@H]3CCCO3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C22H20F2N6O/c23-14-5-3-13(4-6-14)19-18-20(25)30(16-9-7-15(24)8-10-16)29-21(18)28-22(27-19)26-12-17-2-1-11-31-17/h3-10,17H,1-2,11-12,25H2,(H,26,28,29)/t17-/m0/s1
InChIKeyAZNUCHVWCFWIJX-KRWDZBQOSA-N
MW422.44 g/mol
LogP3.93
Rot. Bonds5

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

2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 93128140) has the molecular formula C22H20F2N6O and a molecular weight of 422.44 g/mol. Its IUPAC name is 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID93128140
Molecular FormulaC22H20F2N6O
Molecular Weight422.44 g/mol
Exact Mass422.17
IUPAC Name2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(F)cc3)nc(NC[C@@H]3CCCO3)nc2nn1-c1ccc(F)cc1
InChIInChI=1S/C22H20F2N6O/c23-14-5-3-13(4-6-14)19-18-20(25)30(16-9-7-15(24)8-10-16)29-21(18)28-22(27-19)26-12-17-2-1-11-31-17/h3-10,17H,1-2,11-12,25H2,(H,26,28,29)/t17-/m0/s1
InChIKeyAZNUCHVWCFWIJX-KRWDZBQOSA-N
XLogP3.93
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.93
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-methoxyphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93128101
2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297587
2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93298726
4-(3-methoxyphenyl)-2-(4-methoxyphenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297649
4-(4-chlorophenyl)-2-methyl-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297471
2,4-bis(4-fluorophenyl)-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42667944
3-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20922530
4-(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668004
6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668202
5-[4-(4-fluorophenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
CID 112944563
6-N-[2-(dimethylamino)ethyl]-2,4-bis(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42667574

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 93128140) is 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(F)cc3)nc(NC[C@@H]3CCCO3)nc2nn1-c1ccc(F)cc1.
What is the InChIKey of 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is AZNUCHVWCFWIJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H20F2N6O/c23-14-5-3-13(4-6-14)19-18-20(25)30(16-9-7-15(24)8-10-16)29-21(18)28-22(27-19)26-12-17-2-1-11-31-17/h3-10,17H,1-2,11-12,25H2,(H,26,28,29)/t17-/m0/s1.
What are the key properties of 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 422.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 93128140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).