1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C18H12Cl2FN5 — CID 110171308

IUPAC1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(-c2ccccc2F)nc2c1cnn2Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H12Cl2FN5/c19-13-5-3-6-14(20)12(13)9-26-18-11(8-23-26)16(22)24-17(25-18)10-4-1-2-7-15(10)21/h1-8H,9H2,(H2,22,24,25)
InChIKeyHXEKPBWKHUNEPG-UHFFFAOYSA-N
MW388.23 g/mol
LogP4.57
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 110171308) has the molecular formula C18H12Cl2FN5 and a molecular weight of 388.23 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID110171308
Molecular FormulaC18H12Cl2FN5
Molecular Weight388.23 g/mol
Exact Mass387.05
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1nc(-c2ccccc2F)nc2c1cnn2Cc1c(Cl)cccc1Cl
InChIInChI=1S/C18H12Cl2FN5/c19-13-5-3-6-14(20)12(13)9-26-18-11(8-23-26)16(22)24-17(25-18)10-4-1-2-7-15(10)21/h1-8H,9H2,(H2,22,24,25)
InChIKeyHXEKPBWKHUNEPG-UHFFFAOYSA-N
XLogP4.57
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.23
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 110171308) is 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1nc(-c2ccccc2F)nc2c1cnn2Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is HXEKPBWKHUNEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN5/c19-13-5-3-6-14(20)12(13)9-26-18-11(8-23-26)16(22)24-17(25-18)10-4-1-2-7-15(10)21/h1-8H,9H2,(H2,22,24,25).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 388.23 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-6-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 110171308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).