1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine

C12H8BrClFN5 — CID 134479956

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine
SMILESNc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1
InChIInChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19)
InChIKeyUKBISIPKUKNJKU-UHFFFAOYSA-N
MW356.59 g/mol
LogP3.01
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine

1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 134479956) has the molecular formula C12H8BrClFN5 and a molecular weight of 356.59 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID134479956
Molecular FormulaC12H8BrClFN5
Molecular Weight356.59 g/mol
Exact Mass354.96
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine
SMILESNc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1
InChIInChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19)
InChIKeyUKBISIPKUKNJKU-UHFFFAOYSA-N
XLogP3.01
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.59
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine (CID 134479956) is 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine is Nc1nc(Cl)c2cnn(Cc3ccc(Br)cc3F)c2n1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is UKBISIPKUKNJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClFN5/c13-7-2-1-6(9(15)3-7)5-20-11-8(4-17-20)10(14)18-12(16)19-11/h1-4H,5H2,(H2,16,18,19).
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine?
1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 356.59 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-4-chloropyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 134479956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).