1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C16H12ClN5O — CID 22015532

IUPAC1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3cccc(Cl)c3)c2n1
InChIInChI=1S/C16H12ClN5O/c17-11-4-1-3-10(7-11)9-22-15-12(8-19-22)14(20-16(18)21-15)13-5-2-6-23-13/h1-8H,9H2,(H2,18,20,21)
InChIKeyMVRKOWLGBWSXFT-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.37
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 22015532) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID22015532
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3cccc(Cl)c3)c2n1
InChIInChI=1S/C16H12ClN5O/c17-11-4-1-3-10(7-11)9-22-15-12(8-19-22)14(20-16(18)21-15)13-5-2-6-23-13/h1-8H,9H2,(H2,18,20,21)
InChIKeyMVRKOWLGBWSXFT-UHFFFAOYSA-N
XLogP3.37
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 22015532) is 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Nc1nc(-c2ccco2)c2cnn(Cc3cccc(Cl)c3)c2n1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is MVRKOWLGBWSXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O/c17-11-4-1-3-10(7-11)9-22-15-12(8-19-22)14(20-16(18)21-15)13-5-2-6-23-13/h1-8H,9H2,(H2,18,20,21).
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 325.76 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 22015532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).