6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C19H22F2N6O — CID 134158284

IUPAC6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOC1CCCC(Nc2nc(Nc3ccc(F)c(F)c3)nc3c2cnn3C)C1
InChIInChI=1S/C19H22F2N6O/c1-27-18-14(10-22-27)17(23-11-4-3-5-13(8-11)28-2)25-19(26-18)24-12-6-7-15(20)16(21)9-12/h6-7,9-11,13H,3-5,8H2,1-2H3,(H2,23,24,25,26)
InChIKeyOPOIYYMOXKCMFB-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.75
Rot. Bonds5

About 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 134158284) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID134158284
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOC1CCCC(Nc2nc(Nc3ccc(F)c(F)c3)nc3c2cnn3C)C1
InChIInChI=1S/C19H22F2N6O/c1-27-18-14(10-22-27)17(23-11-4-3-5-13(8-11)28-2)25-19(26-18)24-12-6-7-15(20)16(21)9-12/h6-7,9-11,13H,3-5,8H2,1-2H3,(H2,23,24,25,26)
InChIKeyOPOIYYMOXKCMFB-UHFFFAOYSA-N
XLogP3.75
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 134158284) is 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is COC1CCCC(Nc2nc(Nc3ccc(F)c(F)c3)nc3c2cnn3C)C1.
What is the InChIKey of 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OPOIYYMOXKCMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-27-18-14(10-22-27)17(23-11-4-3-5-13(8-11)28-2)25-19(26-18)24-12-6-7-15(20)16(21)9-12/h6-7,9-11,13H,3-5,8H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 388.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3,4-difluorophenyl)-4-N-(3-methoxycyclohexyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 134158284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).