7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H28N6 — CID 97066727

IUPAC7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCC[C@H](N3CCCCCC3)C2)c1C
InChIInChI=1S/C18H28N6/c1-14-15(2)21-18-19-13-20-24(18)17(14)23-11-7-8-16(12-23)22-9-5-3-4-6-10-22/h13,16H,3-12H2,1-2H3/t16-/m0/s1
InChIKeyXTSZOAUVZIHHSK-INIZCTEOSA-N
MW328.46 g/mol
LogP2.59
Rot. Bonds2

About 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 97066727) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID97066727
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1nc2ncnn2c(N2CCC[C@H](N3CCCCCC3)C2)c1C
InChIInChI=1S/C18H28N6/c1-14-15(2)21-18-19-13-20-24(18)17(14)23-11-7-8-16(12-23)22-9-5-3-4-6-10-22/h13,16H,3-12H2,1-2H3/t16-/m0/s1
InChIKeyXTSZOAUVZIHHSK-INIZCTEOSA-N
XLogP2.59
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5,6-dimethyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53017023
5,6-dimethyl-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 53017019
7-[(3R,5S)-3,5-dimethylazepan-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 138053520
2-[1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-5-morpholin-4-ylpyridazin-3-one
CID 128971642
[(3S)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 95346410
[(3R)-1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 95346412
N-[1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]-N-methylacetamide
CID 163347900
5-chloro-6-methyl-7-piperidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 103076148
N-[1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-3-yl]-N-methylcyclopropanesulfonamide
CID 154582584
7-(4,4-difluoropiperidin-1-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 162521895
2-cyclopropyl-5-[1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3,4-oxadiazole
CID 163344567
7-(1-cyclopropyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 75373079

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 97066727) is 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1nc2ncnn2c(N2CCC[C@H](N3CCCCCC3)C2)c1C.
What is the InChIKey of 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XTSZOAUVZIHHSK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N6/c1-14-15(2)21-18-19-13-20-24(18)17(14)23-11-7-8-16(12-23)22-9-5-3-4-6-10-22/h13,16H,3-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 328.46 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 97066727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).