6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C21H18F2N6O — CID 42807758

IUPAC6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NC3CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1
InChIInChI=1S/C21H18F2N6O/c1-30-14-7-8-15(16(23)10-14)18-17-19(24)29(13-4-2-3-11(22)9-13)28-20(17)27-21(26-18)25-12-5-6-12/h2-4,7-10,12H,5-6,24H2,1H3,(H,25,27,28)
InChIKeyBPQVMBXRCLGDNO-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.93
Rot. Bonds5

About 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42807758) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

Compound Name6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
PubChem CID42807758
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
SMILESCOc1ccc(-c2nc(NC3CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1
InChIInChI=1S/C21H18F2N6O/c1-30-14-7-8-15(16(23)10-14)18-17-19(24)29(13-4-2-3-11(22)9-13)28-20(17)27-21(26-18)25-12-5-6-12/h2-4,7-10,12H,5-6,24H2,1H3,(H,25,27,28)
InChIKeyBPQVMBXRCLGDNO-UHFFFAOYSA-N
XLogP3.93
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The IUPAC name of 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42807758) is 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.
What is the SMILES notation for 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The canonical SMILES for 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is COc1ccc(-c2nc(NC3CC3)nc3nn(-c4cccc(F)c4)c(N)c23)c(F)c1.
What is the InChIKey of 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
The InChIKey is BPQVMBXRCLGDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-30-14-7-8-15(16(23)10-14)18-17-19(24)29(13-4-2-3-11(22)9-13)28-20(17)27-21(26-18)25-12-5-6-12/h2-4,7-10,12H,5-6,24H2,1H3,(H,25,27,28).
What are the key properties of 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?
6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 408.41 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 6-N-cyclopropyl-4-(2-fluoro-4-methoxyphenyl)-2-(3-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42807758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).