1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C16H11BrIN5O — CID 142576116

IUPAC1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3c(Br)cccc3I)c2n1
InChIInChI=1S/C16H11BrIN5O/c17-11-3-1-4-12(18)10(11)8-23-15-9(7-20-23)14(21-16(19)22-15)13-5-2-6-24-13/h1-7H,8H2,(H2,19,21,22)
InChIKeyNIVCUOLFNLWHBU-UHFFFAOYSA-N
MW496.11 g/mol
LogP4.08
Rot. Bonds3

About 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine

1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 142576116) has the molecular formula C16H11BrIN5O and a molecular weight of 496.11 g/mol. Its IUPAC name is 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID142576116
Molecular FormulaC16H11BrIN5O
Molecular Weight496.11 g/mol
Exact Mass494.92
IUPAC Name1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3c(Br)cccc3I)c2n1
InChIInChI=1S/C16H11BrIN5O/c17-11-3-1-4-12(18)10(11)8-23-15-9(7-20-23)14(21-16(19)22-15)13-5-2-6-24-13/h1-7H,8H2,(H2,19,21,22)
InChIKeyNIVCUOLFNLWHBU-UHFFFAOYSA-N
XLogP4.08
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.11
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 22015516
1-[[3-(3-(18F)fluoropropoxy)phenyl]methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 150629509
4-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-fluorobenzonitrile
CID 142576114
2-[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-pyridin-2-ylacetamide
CID 23546893
N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]thiophene-2-sulfonamide
CID 23546903
N-[3-[[6-amino-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 69053741
5-bromo-4,6-bis(furan-2-yl)pyrimidin-2-amine
CID 23020456
1-[(4-amino-2,6-difluorophenyl)methyl]-4-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 172686661
1-[(2,6-difluorophenyl)methyl]-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-amine
CID 172684570
3-[(7-chloro-1H-indol-5-yl)methyl]-7-(furan-2-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 10270227
4-(furan-2-yl)-5-iodo-6-methylsulfinylpyrimidin-2-amine
CID 18507211
4-[[6-amino-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzoic acid
CID 175450163

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 142576116) is 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Nc1nc(-c2ccco2)c2cnn(Cc3c(Br)cccc3I)c2n1.
What is the InChIKey of 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is NIVCUOLFNLWHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrIN5O/c17-11-3-1-4-12(18)10(11)8-23-15-9(7-20-23)14(21-16(19)22-15)13-5-2-6-24-13/h1-7H,8H2,(H2,19,21,22).
What are the key properties of 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 496.11 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-6-iodophenyl)methyl]-4-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 142576116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).