6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C23H22F2N6O — CID 42669251

IUPAC6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-n2nc3nc(NC4CCCC4)nc(-c4cccc(F)c4F)c3c2N)cc1
InChIInChI=1S/C23H22F2N6O/c1-32-15-11-9-14(10-12-15)31-21(26)18-20(16-7-4-8-17(24)19(16)25)28-23(29-22(18)30-31)27-13-5-2-3-6-13/h4,7-13H,2-3,5-6,26H2,1H3,(H,27,29,30)
InChIKeyDWRLHMMMYJLESQ-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.71
Rot. Bonds5

About 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42669251) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42669251
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-n2nc3nc(NC4CCCC4)nc(-c4cccc(F)c4F)c3c2N)cc1
InChIInChI=1S/C23H22F2N6O/c1-32-15-11-9-14(10-12-15)31-21(26)18-20(16-7-4-8-17(24)19(16)25)28-23(29-22(18)30-31)27-13-5-2-3-6-13/h4,7-13H,2-3,5-6,26H2,1H3,(H,27,29,30)
InChIKeyDWRLHMMMYJLESQ-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42669251) is 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-n2nc3nc(NC4CCCC4)nc(-c4cccc(F)c4F)c3c2N)cc1.
What is the InChIKey of 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is DWRLHMMMYJLESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-32-15-11-9-14(10-12-15)31-21(26)18-20(16-7-4-8-17(24)19(16)25)28-23(29-22(18)30-31)27-13-5-2-3-6-13/h4,7-13H,2-3,5-6,26H2,1H3,(H,27,29,30).
What are the key properties of 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 436.47 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclopentyl-4-(2,3-difluorophenyl)-2-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42669251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).