5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

C25H29N7O2 — CID 139997961

IUPAC5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
SMILESCOc1cccc(-c2nc3c(C(N)=O)c(Nc4cc(C)cc(C)c4)nc(CC(C)(C)N)n3n2)c1
InChIInChI=1S/C25H29N7O2/c1-14-9-15(2)11-17(10-14)28-23-20(21(26)33)24-30-22(16-7-6-8-18(12-16)34-5)31-32(24)19(29-23)13-25(3,4)27/h6-12,28H,13,27H2,1-5H3,(H2,26,33)
InChIKeyFKKCCQIRUAFSHV-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.54
Rot. Bonds7

About 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide

5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (PubChem CID 139997961) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.

Molecular Properties

Compound Name5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
PubChem CID139997961
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
SMILESCOc1cccc(-c2nc3c(C(N)=O)c(Nc4cc(C)cc(C)c4)nc(CC(C)(C)N)n3n2)c1
InChIInChI=1S/C25H29N7O2/c1-14-9-15(2)11-17(10-14)28-23-20(21(26)33)24-30-22(16-7-6-8-18(12-16)34-5)31-32(24)19(29-23)13-25(3,4)27/h6-12,28H,13,27H2,1-5H3,(H2,26,33)
InChIKeyFKKCCQIRUAFSHV-UHFFFAOYSA-N
XLogP3.54
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The IUPAC name of 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide (CID 139997961) is 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide.
What is the SMILES notation for 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The canonical SMILES for 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is COc1cccc(-c2nc3c(C(N)=O)c(Nc4cc(C)cc(C)c4)nc(CC(C)(C)N)n3n2)c1.
What is the InChIKey of 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
The InChIKey is FKKCCQIRUAFSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-14-9-15(2)11-17(10-14)28-23-20(21(26)33)24-30-22(16-7-6-8-18(12-16)34-5)31-32(24)19(29-23)13-25(3,4)27/h6-12,28H,13,27H2,1-5H3,(H2,26,33).
What are the key properties of 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide?
5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-2-methylpropyl)-7-(3,5-dimethylanilino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide is sourced from PubChem (CID 139997961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).