1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine

C16H18BrClN6O — CID 58762821

IUPAC1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine
SMILESCc1c[n+]([O-])c(Cn2nc(C(C)C)c3c(Cl)nc(N)nc32)c(C)c1Br
InChIInChI=1S/C16H18BrClN6O/c1-7(2)13-11-14(18)20-16(19)21-15(11)23(22-13)6-10-9(4)12(17)8(3)5-24(10)25/h5,7H,6H2,1-4H3,(H2,19,20,21)
InChIKeyAAKUXKXCMUIJNR-UHFFFAOYSA-N
MW425.72 g/mol
LogP3.25
Rot. Bonds3

About 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine

1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine (PubChem CID 58762821) has the molecular formula C16H18BrClN6O and a molecular weight of 425.72 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine
PubChem CID58762821
Molecular FormulaC16H18BrClN6O
Molecular Weight425.72 g/mol
Exact Mass424.04
IUPAC Name1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine
SMILESCc1c[n+]([O-])c(Cn2nc(C(C)C)c3c(Cl)nc(N)nc32)c(C)c1Br
InChIInChI=1S/C16H18BrClN6O/c1-7(2)13-11-14(18)20-16(19)21-15(11)23(22-13)6-10-9(4)12(17)8(3)5-24(10)25/h5,7H,6H2,1-4H3,(H2,19,20,21)
InChIKeyAAKUXKXCMUIJNR-UHFFFAOYSA-N
XLogP3.25
TPSA96.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(2-chloropyridin-4-yl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 53345685
2-(5-Chloro-2,3-dimethyl-4-pyridinyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine;ethane
CID 145609745
3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 9980148
3-bromo-5-(4-chlorophenyl)-N-[(1-oxidopyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 10002816
3-bromo-5-(2-chlorophenyl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 10320502
4-Bromo-7-[(4-chloro-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 11176519
7-[(4-Bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 11222799
7-[(4-Bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 11280067
7-[(4-Bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloro-5-ethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 11406770
4-[2-Amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylbut-3-yn-2-ol
CID 11952132
5-[2-Amino-7-[(4-bromo-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-5-yl]-2-methylpent-4-yn-2-ol
CID 11952133
4-Chloro-7-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 16667002

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine?
The IUPAC name of 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine (CID 58762821) is 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine is Cc1c[n+]([O-])c(Cn2nc(C(C)C)c3c(Cl)nc(N)nc32)c(C)c1Br.
What is the InChIKey of 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine?
The InChIKey is AAKUXKXCMUIJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN6O/c1-7(2)13-11-14(18)20-16(19)21-15(11)23(22-13)6-10-9(4)12(17)8(3)5-24(10)25/h5,7H,6H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine?
1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine has a molecular weight of 425.72 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methyl]-4-chloro-3-propan-2-ylpyrazolo[5,4-d]pyrimidin-6-amine is sourced from PubChem (CID 58762821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).