4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine

C16H17ClIN5O — CID 89359958

IUPAC4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOc1c(C)cc(Cn2ncc3c(Cl)nc(N)nc32)c(CI)c1C
InChIInChI=1S/C16H17ClIN5O/c1-8-4-10(11(5-18)9(2)13(8)24-3)7-23-15-12(6-20-23)14(17)21-16(19)22-15/h4,6H,5,7H2,1-3H3,(H2,19,21,22)
InChIKeyYGGUKMNNUGXRRZ-UHFFFAOYSA-N
MW457.70 g/mol
LogP3.67
Rot. Bonds4

About 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine

4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 89359958) has the molecular formula C16H17ClIN5O and a molecular weight of 457.70 g/mol. Its IUPAC name is 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID89359958
Molecular FormulaC16H17ClIN5O
Molecular Weight457.70 g/mol
Exact Mass457.02
IUPAC Name4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine
SMILESCOc1c(C)cc(Cn2ncc3c(Cl)nc(N)nc32)c(CI)c1C
InChIInChI=1S/C16H17ClIN5O/c1-8-4-10(11(5-18)9(2)13(8)24-3)7-23-15-12(6-20-23)14(17)21-16(19)22-15/h4,6H,5,7H2,1-3H3,(H2,19,21,22)
InChIKeyYGGUKMNNUGXRRZ-UHFFFAOYSA-N
XLogP3.67
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.70
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine (CID 89359958) is 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine is COc1c(C)cc(Cn2ncc3c(Cl)nc(N)nc32)c(CI)c1C.
What is the InChIKey of 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is YGGUKMNNUGXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClIN5O/c1-8-4-10(11(5-18)9(2)13(8)24-3)7-23-15-12(6-20-23)14(17)21-16(19)22-15/h4,6H,5,7H2,1-3H3,(H2,19,21,22).
What are the key properties of 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine?
4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 457.70 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[2-(iodomethyl)-4-methoxy-3,5-dimethylphenyl]methyl]pyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 89359958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).