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

C16H14IN7 — CID 66765269

IUPAC1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(Cc4cccc(I)c4)c3n2)cn1
InChIInChI=1S/C16H14IN7/c1-23-10-14(8-19-23)21-16-18-6-12-7-20-24(15(12)22-16)9-11-3-2-4-13(17)5-11/h2-8,10H,9H2,1H3,(H,18,21,22)
InChIKeyGTHAKPZZPGAZQD-UHFFFAOYSA-N
MW431.24 g/mol
LogP2.96
Rot. Bonds4

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

1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 66765269) has the molecular formula C16H14IN7 and a molecular weight of 431.24 g/mol. Its IUPAC name is 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID66765269
Molecular FormulaC16H14IN7
Molecular Weight431.24 g/mol
Exact Mass431.04
IUPAC Name1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCn1cc(Nc2ncc3cnn(Cc4cccc(I)c4)c3n2)cn1
InChIInChI=1S/C16H14IN7/c1-23-10-14(8-19-23)21-16-18-6-12-7-20-24(15(12)22-16)9-11-3-2-4-13(17)5-11/h2-8,10H,9H2,1H3,(H,18,21,22)
InChIKeyGTHAKPZZPGAZQD-UHFFFAOYSA-N
XLogP2.96
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(1-methylpyrazol-4-yl)-1-[(3-piperidin-1-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 56932982
1-[(2,3-dichlorophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67113576
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913738
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 52913622
1-[3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-3-en-2-one
CID 163840426
1-[[6-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 66765512
N-[3-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 146478990
1-[3,4-difluoro-5-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]piperazin-2-one
CID 66765472
1-[(1-ethylsulfonylpyrrolidin-3-yl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 54578663
N-cyclopropyl-3-[4-[[1-[(3-morpholin-4-ylphenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]propanamide
CID 56932417
1-benzyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 32607487
1-[(3-bromo-5-fluorophenyl)methyl]-N-(1-ethylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 173472529

Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 66765269) is 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Cn1cc(Nc2ncc3cnn(Cc4cccc(I)c4)c3n2)cn1.
What is the InChIKey of 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is GTHAKPZZPGAZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN7/c1-23-10-14(8-19-23)21-16-18-6-12-7-20-24(15(12)22-16)9-11-3-2-4-13(17)5-11/h2-8,10H,9H2,1H3,(H,18,21,22).
What are the key properties of 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 431.24 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodophenyl)methyl]-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 66765269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).