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

C22H20ClFN6O — CID 93297361

IUPAC4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(Cl)cc3)nc(NC[C@H]3CCCO3)nc2nn1-c1cccc(F)c1
InChIInChI=1S/C22H20ClFN6O/c23-14-8-6-13(7-9-14)19-18-20(25)30(16-4-1-3-15(24)11-16)29-21(18)28-22(27-19)26-12-17-5-2-10-31-17/h1,3-4,6-9,11,17H,2,5,10,12,25H2,(H,26,28,29)/t17-/m1/s1
InChIKeyGHZVQPRQLOYLMN-QGZVFWFLSA-N
MW438.89 g/mol
LogP4.45
Rot. Bonds5

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

4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 93297361) has the molecular formula C22H20ClFN6O and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID93297361
Molecular FormulaC22H20ClFN6O
Molecular Weight438.89 g/mol
Exact Mass438.14
IUPAC Name4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccc(Cl)cc3)nc(NC[C@H]3CCCO3)nc2nn1-c1cccc(F)c1
InChIInChI=1S/C22H20ClFN6O/c23-14-8-6-13(7-9-14)19-18-20(25)30(16-4-1-3-15(24)11-16)29-21(18)28-22(27-19)26-12-17-5-2-10-31-17/h1,3-4,6-9,11,17H,2,5,10,12,25H2,(H,26,28,29)/t17-/m1/s1
InChIKeyGHZVQPRQLOYLMN-QGZVFWFLSA-N
XLogP4.45
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-bis(4-fluorophenyl)-6-N-[[(2S)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93128140
2-(2,5-difluorophenyl)-4-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93298726
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-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-(3-fluorophenyl)-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-3-amine
CID 42808028
2-(3-fluorophenyl)-4-(4-fluorophenyl)-6-N-propan-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807960
6-N-(cyclopropylmethyl)-2-(3-fluorophenyl)-4-thiophen-2-ylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668373
4-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-6-N-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808067
4-(4-chlorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668004
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 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 93297361) is 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccc(Cl)cc3)nc(NC[C@H]3CCCO3)nc2nn1-c1cccc(F)c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is GHZVQPRQLOYLMN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H20ClFN6O/c23-14-8-6-13(7-9-14)19-18-20(25)30(16-4-1-3-15(24)11-16)29-21(18)28-22(27-19)26-12-17-5-2-10-31-17/h1,3-4,6-9,11,17H,2,5,10,12,25H2,(H,26,28,29)/t17-/m1/s1.
What are the key properties of 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 438.89 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(3-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 93297361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).