2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide

C20H25N6O4S+ — CID 123739497

IUPAC2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide
SMILESCc1cc(S(=O)(=O)CC2CCC2)c(N)c(=O)n1CC(=O)NCc1ccc2[nH]c[nH+]c2n1
InChIInChI=1S/C20H24N6O4S/c1-12-7-16(31(29,30)10-13-3-2-4-13)18(21)20(28)26(12)9-17(27)22-8-14-5-6-15-19(25-14)24-11-23-15/h5-7,11,13H,2-4,8-10,21H2,1H3,(H,22,27)(H,23,24,25)/p+1
InChIKeyQHEVAZJNWUGMJG-UHFFFAOYSA-O
MW445.53 g/mol
LogP0.32
Rot. Bonds7

About 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide

2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide (PubChem CID 123739497) has the molecular formula C20H25N6O4S+ and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide
PubChem CID123739497
Molecular FormulaC20H25N6O4S+
Molecular Weight445.53 g/mol
Exact Mass445.17
IUPAC Name2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide
SMILESCc1cc(S(=O)(=O)CC2CCC2)c(N)c(=O)n1CC(=O)NCc1ccc2[nH]c[nH+]c2n1
InChIInChI=1S/C20H24N6O4S/c1-12-7-16(31(29,30)10-13-3-2-4-13)18(21)20(28)26(12)9-17(27)22-8-14-5-6-15-19(25-14)24-11-23-15/h5-7,11,13H,2-4,8-10,21H2,1H3,(H,22,27)(H,23,24,25)/p+1
InChIKeyQHEVAZJNWUGMJG-UHFFFAOYSA-O
XLogP0.32
TPSA154.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-6-ylmethyl)acetamide
CID 59085649
2-[3-amino-4-(cyclopropylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 59085787
ethyl 2-[3-amino-4-(cyclopropylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]acetate
CID 54053940
2-[3-(cyclobutylmethyl)-6-methyl-2,8-dioxo-3,4-dihydro-1H-1,7-naphthyridin-7-yl]-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)acetamide
CID 59085734
N-[[3-amino-4-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-1H-indazol-5-yl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 70024918
2-(3-methyl-1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478767
2-(3-amino-4,6-dimethyl-2-oxo-1-pyridinyl)-N-(2-methylpropyl)acetamide
CID 97181469
2-[3-[[(3R,4S)-4-cyclopropylpyrrolidin-3-yl]methylamino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)acetamide
CID 59085827
2-[3-[[(2R,3S)-2-cyclopropylpiperidin-3-yl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(1H-pyrrolo[2,3-c]pyridin-5-ylmethyl)acetamide
CID 59085556
N-(cyclobutylmethyl)-2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]acetamide
CID 38653658
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[3-(3-cyclopropylpropylamino)-6-methyl-2-oxopyrazin-1-yl]acetamide
CID 86291383
N-cyclohexyl-N-methyl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 4571287

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide?
The IUPAC name of 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide (CID 123739497) is 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide?
The canonical SMILES for 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide is Cc1cc(S(=O)(=O)CC2CCC2)c(N)c(=O)n1CC(=O)NCc1ccc2[nH]c[nH+]c2n1.
What is the InChIKey of 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide?
The InChIKey is QHEVAZJNWUGMJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N6O4S/c1-12-7-16(31(29,30)10-13-3-2-4-13)18(21)20(28)26(12)9-17(27)22-8-14-5-6-15-19(25-14)24-11-23-15/h5-7,11,13H,2-4,8-10,21H2,1H3,(H,22,27)(H,23,24,25)/p+1.
What are the key properties of 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide?
2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide has a molecular weight of 445.53 g/mol, XLogP of 0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-(cyclobutylmethylsulfonyl)-6-methyl-2-oxo-1-pyridinyl]-N-(1H-imidazo[4,5-b]pyridin-3-ium-5-ylmethyl)acetamide is sourced from PubChem (CID 123739497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).