3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine

C18H21BrN6 — CID 10501205

IUPAC3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
SMILESCc1nc(N2CCCC2)c2nnn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C18H21BrN6/c1-11(2)13-6-7-15(14(19)10-13)25-18-16(22-23-25)17(20-12(3)21-18)24-8-4-5-9-24/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyRYIQWKCCVGAEII-UHFFFAOYSA-N
MW401.31 g/mol
LogP4.01
Rot. Bonds3

About 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine

3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine (PubChem CID 10501205) has the molecular formula C18H21BrN6 and a molecular weight of 401.31 g/mol. Its IUPAC name is 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
PubChem CID10501205
Molecular FormulaC18H21BrN6
Molecular Weight401.31 g/mol
Exact Mass400.10
IUPAC Name3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine
SMILESCc1nc(N2CCCC2)c2nnn(-c3ccc(C(C)C)cc3Br)c2n1
InChIInChI=1S/C18H21BrN6/c1-11(2)13-6-7-15(14(19)10-13)25-18-16(22-23-25)17(20-12(3)21-18)24-8-4-5-9-24/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyRYIQWKCCVGAEII-UHFFFAOYSA-N
XLogP4.01
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The IUPAC name of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine (CID 10501205) is 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine is Cc1nc(N2CCCC2)c2nnn(-c3ccc(C(C)C)cc3Br)c2n1.
What is the InChIKey of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
The InChIKey is RYIQWKCCVGAEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6/c1-11(2)13-6-7-15(14(19)10-13)25-18-16(22-23-25)17(20-12(3)21-18)24-8-4-5-9-24/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine?
3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine has a molecular weight of 401.31 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-propan-2-ylphenyl)-5-methyl-7-pyrrolidin-1-yltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 10501205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).