N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

C19H23IN6O2 — CID 171091218

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c(I)nn3C2CCNCC2)c(OC)c1
InChIInChI=1S/C19H23IN6O2/c1-27-14-4-3-12(15(9-14)28-2)10-22-18-16-17(20)25-26(19(16)24-11-23-18)13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H,22,23,24)
InChIKeyPOPFTEANVVVKFE-UHFFFAOYSA-N
MW494.34 g/mol
LogP2.98
Rot. Bonds6

About N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 171091218) has the molecular formula C19H23IN6O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID171091218
Molecular FormulaC19H23IN6O2
Molecular Weight494.34 g/mol
Exact Mass494.09
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2c(I)nn3C2CCNCC2)c(OC)c1
InChIInChI=1S/C19H23IN6O2/c1-27-14-4-3-12(15(9-14)28-2)10-22-18-16-17(20)25-26(19(16)24-11-23-18)13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H,22,23,24)
InChIKeyPOPFTEANVVVKFE-UHFFFAOYSA-N
XLogP2.98
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091093
tert-butyl 3-[4-[(2,4-dimethoxyphenyl)methylamino]-3-iodopyrazolo[4,3-c]pyridin-1-yl]azetidine-1-carboxylate
CID 142749837
6-(aminomethyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 146443724
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 118559040
3-bromo-N-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133356772
1-but-3-ynyl-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171090745
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 171091121
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 163207711
2-N-[(2,4-dimethoxyphenyl)methyl]-3-N-methyl-3-N-piperidin-4-ylpyridine-2,3-diamine
CID 174573113
(2R,3S,5R)-5-[5-bromo-4-[(2,4-dimethoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 163256839
N-[(2,4-dimethoxyphenyl)methyl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 178132467
N-[(2,4-dimethoxyphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63184758

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 171091218) is N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2c(I)nn3C2CCNCC2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is POPFTEANVVVKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN6O2/c1-27-14-4-3-12(15(9-14)28-2)10-22-18-16-17(20)25-26(19(16)24-11-23-18)13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 494.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-iodo-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 171091218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).