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

C16H13Cl2N7 — CID 67113576

IUPAC1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(Cc4cccc(Cl)c4Cl)c3n2)cn1
InChIInChI=1S/C16H13Cl2N7/c1-24-9-12(7-20-24)22-16-19-5-11-6-21-25(15(11)23-16)8-10-3-2-4-13(17)14(10)18/h2-7,9H,8H2,1H3,(H,19,22,23)
InChIKeyUHWRBLQOXIZSLR-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.66
Rot. Bonds4

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

1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 67113576) has the molecular formula C16H13Cl2N7 and a molecular weight of 374.24 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID67113576
Molecular FormulaC16H13Cl2N7
Molecular Weight374.24 g/mol
Exact Mass373.06
IUPAC Name1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(Cc4cccc(Cl)c4Cl)c3n2)cn1
InChIInChI=1S/C16H13Cl2N7/c1-24-9-12(7-20-24)22-16-19-5-11-6-21-25(15(11)23-16)8-10-3-2-4-13(17)14(10)18/h2-7,9H,8H2,1H3,(H,19,22,23)
InChIKeyUHWRBLQOXIZSLR-UHFFFAOYSA-N
XLogP3.66
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 67113576) is 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Cn1cc(Nc2ncc3cnn(Cc4cccc(Cl)c4Cl)c3n2)cn1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is UHWRBLQOXIZSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N7/c1-24-9-12(7-20-24)22-16-19-5-11-6-21-25(15(11)23-16)8-10-3-2-4-13(17)14(10)18/h2-7,9H,8H2,1H3,(H,19,22,23).
What are the key properties of 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 374.24 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 67113576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).