3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol

C16H19IN6O — CID 71030668

IUPAC3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
SMILESCn1ncc2c(NCc3ccc(I)cc3)nc(NCCCO)nc21
InChIInChI=1S/C16H19IN6O/c1-23-15-13(10-20-23)14(21-16(22-15)18-7-2-8-24)19-9-11-3-5-12(17)6-4-11/h3-6,10,24H,2,7-9H2,1H3,(H2,18,19,21,22)
InChIKeyFUJVEQUKJPEMNT-UHFFFAOYSA-N
MW438.27 g/mol
LogP2.37
Rot. Bonds7

About 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol

3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol (PubChem CID 71030668) has the molecular formula C16H19IN6O and a molecular weight of 438.27 g/mol. Its IUPAC name is 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
PubChem CID71030668
Molecular FormulaC16H19IN6O
Molecular Weight438.27 g/mol
Exact Mass438.07
IUPAC Name3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
SMILESCn1ncc2c(NCc3ccc(I)cc3)nc(NCCCO)nc21
InChIInChI=1S/C16H19IN6O/c1-23-15-13(10-20-23)14(21-16(22-15)18-7-2-8-24)19-9-11-3-5-12(17)6-4-11/h3-6,10,24H,2,7-9H2,1H3,(H2,18,19,21,22)
InChIKeyFUJVEQUKJPEMNT-UHFFFAOYSA-N
XLogP2.37
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
CID 46345420
2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
CID 50795443
4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216335
4-N-[(4-methoxyphenyl)methyl]-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795340
6-N-[2-[ethyl(propyl)amino]ethyl]-1-methyl-4-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 143765775
4-N-[2-(4-fluorophenyl)ethyl]-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 166397978
6-N-(2-aminoethyl)-4-N-(1-benzofuran-5-ylmethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414269
6-N-[(1-aminocyclopropyl)methyl]-4-N-[(4-bromophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414490
4-N-[(2-chlorophenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059584
1,6-dimethyl-N-(pyridin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166185839
4-N-[(2,5-dimethoxyphenyl)methyl]-6-N-(3-methoxypropyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795281
6-N,6-N,1-trimethyl-4-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059619

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol (CID 71030668) is 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol is Cn1ncc2c(NCc3ccc(I)cc3)nc(NCCCO)nc21.
What is the InChIKey of 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The InChIKey is FUJVEQUKJPEMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN6O/c1-23-15-13(10-20-23)14(21-16(22-15)18-7-2-8-24)19-9-11-3-5-12(17)6-4-11/h3-6,10,24H,2,7-9H2,1H3,(H2,18,19,21,22).
What are the key properties of 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol has a molecular weight of 438.27 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-iodophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol is sourced from PubChem (CID 71030668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).