(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one

C17H27N7O — CID 125423903

IUPAC(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one
SMILESCC(C)C[C@H](Nc1nccn2cnnc12)C(=O)N1CC[C@H](N(C)C)C1
InChIInChI=1S/C17H27N7O/c1-12(2)9-14(17(25)23-7-5-13(10-23)22(3)4)20-15-16-21-19-11-24(16)8-6-18-15/h6,8,11-14H,5,7,9-10H2,1-4H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyLJDFQCPLKDYOGY-KBPBESRZSA-N
MW345.45 g/mol
LogP1.11
Rot. Bonds6

About (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one

(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one (PubChem CID 125423903) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one
PubChem CID125423903
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one
SMILESCC(C)C[C@H](Nc1nccn2cnnc12)C(=O)N1CC[C@H](N(C)C)C1
InChIInChI=1S/C17H27N7O/c1-12(2)9-14(17(25)23-7-5-13(10-23)22(3)4)20-15-16-21-19-11-24(16)8-6-18-15/h6,8,11-14H,5,7,9-10H2,1-4H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyLJDFQCPLKDYOGY-KBPBESRZSA-N
XLogP1.11
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one with MolForge

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Related Compounds

(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-(propan-2-ylsulfamoylamino)pentan-1-one
CID 126831461
3-methoxy-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)propanoic acid
CID 81077970
N-[(2S)-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-3-oxocyclobutane-1-carboxamide
CID 154760865
N-(4-chlorobutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 83186917
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
N-(4-methylsulfanylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 115663445
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049
3-methyl-2-[([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)methyl]butanoic acid
CID 65226260
2-methyl-5-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-ol
CID 103858577
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-sulfanylpropan-1-one
CID 107029351
2-N-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)hexane-1,2-diamine
CID 80704149
4-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]-2-methylbutanoic acid
CID 80541126

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one?
The IUPAC name of (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one (CID 125423903) is (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one.
What is the SMILES notation for (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one?
The canonical SMILES for (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one is CC(C)C[C@H](Nc1nccn2cnnc12)C(=O)N1CC[C@H](N(C)C)C1.
What is the InChIKey of (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one?
The InChIKey is LJDFQCPLKDYOGY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H27N7O/c1-12(2)9-14(17(25)23-7-5-13(10-23)22(3)4)20-15-16-21-19-11-24(16)8-6-18-15/h6,8,11-14H,5,7,9-10H2,1-4H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one?
(2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one has a molecular weight of 345.45 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-2-([1,2,4]triazolo[4,3-a]pyrazin-8-ylamino)pentan-1-one is sourced from PubChem (CID 125423903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).