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

C22H20ClFN6O — CID 93297587

IUPAC2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3F)nc(NC[C@H]3CCCO3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN6O/c23-13-7-9-14(10-8-13)30-20(25)18-19(16-5-1-2-6-17(16)24)27-22(28-21(18)29-30)26-12-15-4-3-11-31-15/h1-2,5-10,15H,3-4,11-12,25H2,(H,26,28,29)/t15-/m1/s1
InChIKeyUQSFRZPJXYDTPF-OAHLLOKOSA-N
MW438.89 g/mol
LogP4.45
Rot. Bonds5

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

2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 93297587) has the molecular formula C22H20ClFN6O and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID93297587
Molecular FormulaC22H20ClFN6O
Molecular Weight438.89 g/mol
Exact Mass438.14
IUPAC Name2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESNc1c2c(-c3ccccc3F)nc(NC[C@H]3CCCO3)nc2nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H20ClFN6O/c23-13-7-9-14(10-8-13)30-20(25)18-19(16-5-1-2-6-17(16)24)27-22(28-21(18)29-30)26-12-15-4-3-11-31-15/h1-2,5-10,15H,3-4,11-12,25H2,(H,26,28,29)/t15-/m1/s1
InChIKeyUQSFRZPJXYDTPF-OAHLLOKOSA-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
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
4-(4-chlorophenyl)-2-methyl-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 93297471
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
6-N-(cyclopropylmethyl)-4-(2-fluorophenyl)-2-methylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42808241
6-N-(cyclopropylmethyl)-4-(2-methoxyphenyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668202
4-(2,3-difluorophenyl)-6-N-(2-morpholin-4-ylethyl)-2-phenylpyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669189
4-(2-fluorophenyl)-2-(3-fluorophenyl)-6-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668511
2-benzyl-6-N-cyclopentyl-4-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42668439
6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42669251

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 93297587) is 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is Nc1c2c(-c3ccccc3F)nc(NC[C@H]3CCCO3)nc2nn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is UQSFRZPJXYDTPF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H20ClFN6O/c23-13-7-9-14(10-8-13)30-20(25)18-19(16-5-1-2-6-17(16)24)27-22(28-21(18)29-30)26-12-15-4-3-11-31-15/h1-2,5-10,15H,3-4,11-12,25H2,(H,26,28,29)/t15-/m1/s1.
What are the key properties of 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine?
2-(4-chlorophenyl)-4-(2-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 2-(4-chlorophenyl)-4-(2-fluorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 93297587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).