2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide

C15H15IN6O — CID 59465117

IUPAC2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide
SMILESCC(C(=O)NCI)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C15H15IN6O/c1-9(15(23)18-7-16)22-14-11(13(17)19-8-20-14)12(21-22)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,18,23)(H2,17,19,20)
InChIKeyLAOKODQNEZGCST-UHFFFAOYSA-N
MW422.23 g/mol
LogP2.15
Rot. Bonds4

About 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide

2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide (PubChem CID 59465117) has the molecular formula C15H15IN6O and a molecular weight of 422.23 g/mol. Its IUPAC name is 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide.

Molecular Properties

Compound Name2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide
PubChem CID59465117
Molecular FormulaC15H15IN6O
Molecular Weight422.23 g/mol
Exact Mass422.04
IUPAC Name2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide
SMILESCC(C(=O)NCI)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C15H15IN6O/c1-9(15(23)18-7-16)22-14-11(13(17)19-8-20-14)12(21-22)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,18,23)(H2,17,19,20)
InChIKeyLAOKODQNEZGCST-UHFFFAOYSA-N
XLogP2.15
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylphenyl)-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 86766176
N-[[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-methoxybenzamide
CID 126717878
3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenol
CID 24905143
N-[[4-[4-amino-1-(4-hydroxyhexan-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]naphthalene-1-carboxamide
CID 167297445
5-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,6-diphenylpyridazin-3-one
CID 118938050
4-amino-3-(4-chlorophenyl)-N-phenylpyrazolo[3,4-d]pyrimidine-1-carboxamide
CID 59633585
3-naphthalen-1-yl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 54586371
4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid
CID 67120081
3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 53345583
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenol
CID 24905287
3-(4-benzylphenyl)-1-nonan-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 155724782
[(Z)-3-[4-amino-3-(5-hydroxy-6-methyl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-(2-methylphenyl)-1-phenylbut-1-en-2-yl] formate
CID 139471678

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide?
The IUPAC name of 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide (CID 59465117) is 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide.
What is the SMILES notation for 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide?
The canonical SMILES for 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide is CC(C(=O)NCI)n1nc(-c2ccccc2)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide?
The InChIKey is LAOKODQNEZGCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN6O/c1-9(15(23)18-7-16)22-14-11(13(17)19-8-20-14)12(21-22)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,18,23)(H2,17,19,20).
What are the key properties of 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide?
2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide has a molecular weight of 422.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-N-(iodomethyl)propanamide is sourced from PubChem (CID 59465117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).