1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C17H26N6O4S — CID 155494122

IUPAC1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C1
InChIInChI=1S/C17H26N6O4S/c1-11-14(12(2)23-17(20-11)18-10-19-23)5-6-16(25)22-7-13(15(24)8-22)9-28(26,27)21(3)4/h10,13,15,24H,5-9H2,1-4H3/t13-,15-/m0/s1
InChIKeyFGPCDHAOEBOOSM-ZFWWWQNUSA-N
MW410.50 g/mol
LogP-0.62
Rot. Bonds6

About 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 155494122) has the molecular formula C17H26N6O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID155494122
Molecular FormulaC17H26N6O4S
Molecular Weight410.50 g/mol
Exact Mass410.17
IUPAC Name1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C1
InChIInChI=1S/C17H26N6O4S/c1-11-14(12(2)23-17(20-11)18-10-19-23)5-6-16(25)22-7-13(15(24)8-22)9-28(26,27)21(3)4/h10,13,15,24H,5-9H2,1-4H3/t13-,15-/m0/s1
InChIKeyFGPCDHAOEBOOSM-ZFWWWQNUSA-N
XLogP-0.62
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 134704375
1-[(3R,4R)-4-hydroxy-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155495570
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46654351
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153001
1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-ethylpyrrolidine-3-sulfonamide
CID 162521821
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 70740634
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 70758000
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
CID 171907167
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-ethylcyclohexyl)methyl]propanamide
CID 48861803
4-[(3R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136816938
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-propyl-1,4-diazepan-1-yl)propan-1-one
CID 56800806
1-[(3R,4R)-4-hydroxy-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698478

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 155494122) is 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1nc2ncnn2c(C)c1CCC(=O)N1C[C@@H](CS(=O)(=O)N(C)C)[C@@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is FGPCDHAOEBOOSM-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H26N6O4S/c1-11-14(12(2)23-17(20-11)18-10-19-23)5-6-16(25)22-7-13(15(24)8-22)9-28(26,27)21(3)4/h10,13,15,24H,5-9H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 410.50 g/mol, XLogP of -0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 155494122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).