7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

C12H11BrClN7 — CID 89371795

IUPAC7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1cnc(Cn2nnc3c(Br)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C12H11BrClN7/c1-5-3-16-7(6(2)8(5)14)4-21-11-9(19-20-21)10(13)17-12(15)18-11/h3H,4H2,1-2H3,(H2,15,17,18)
InChIKeyKWAWXOVUBUTECQ-UHFFFAOYSA-N
MW368.63 g/mol
LogP2.28
Rot. Bonds2

About 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine

7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 89371795) has the molecular formula C12H11BrClN7 and a molecular weight of 368.63 g/mol. Its IUPAC name is 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID89371795
Molecular FormulaC12H11BrClN7
Molecular Weight368.63 g/mol
Exact Mass366.99
IUPAC Name7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCc1cnc(Cn2nnc3c(Br)nc(N)nc32)c(C)c1Cl
InChIInChI=1S/C12H11BrClN7/c1-5-3-16-7(6(2)8(5)14)4-21-11-9(19-20-21)10(13)17-12(15)18-11/h3H,4H2,1-2H3,(H2,15,17,18)
InChIKeyKWAWXOVUBUTECQ-UHFFFAOYSA-N
XLogP2.28
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine (CID 89371795) is 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is Cc1cnc(Cn2nnc3c(Br)nc(N)nc32)c(C)c1Cl.
What is the InChIKey of 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is KWAWXOVUBUTECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN7/c1-5-3-16-7(6(2)8(5)14)4-21-11-9(19-20-21)10(13)17-12(15)18-11/h3H,4H2,1-2H3,(H2,15,17,18).
What are the key properties of 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine?
7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 368.63 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-[(4-chloro-3,5-dimethyl-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 89371795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).