N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C23H32N6O4S — CID 146145939

IUPACN-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)N1CCC(N(C)Cc2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C23H32N6O4S/c1-28(13-15-12-20(30)27-23(24)25-15)16-8-10-29(14-16)22(32)18(9-11-34-3)26-21(31)17-6-4-5-7-19(17)33-2/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,26,31)(H3,24,25,27,30)
InChIKeyYYOHYNOPNJNFAM-UHFFFAOYSA-N
MW488.61 g/mol
LogP0.95
Rot. Bonds10

About N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 146145939) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID146145939
Molecular FormulaC23H32N6O4S
Molecular Weight488.61 g/mol
Exact Mass488.22
IUPAC NameN-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)N1CCC(N(C)Cc2cc(=O)[nH]c(N)n2)C1
InChIInChI=1S/C23H32N6O4S/c1-28(13-15-12-20(30)27-23(24)25-15)16-8-10-29(14-16)22(32)18(9-11-34-3)26-21(31)17-6-4-5-7-19(17)33-2/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,26,31)(H3,24,25,27,30)
InChIKeyYYOHYNOPNJNFAM-UHFFFAOYSA-N
XLogP0.95
TPSA133.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-[[[(3R)-1-(2-cyclohexyloxyacetyl)pyrrolidin-3-yl]-methylamino]methyl]-1H-pyrimidin-6-one
CID 137179542
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982690
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982703
N-[1-[(1-benzylpiperidin-4-yl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42910422
2-bromo-N-[1-(3-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001719
N-[1-[4-(2-cyano-3-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46432069
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 146145939) is N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)N1CCC(N(C)Cc2cc(=O)[nH]c(N)n2)C1.
What is the InChIKey of N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is YYOHYNOPNJNFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-28(13-15-12-20(30)27-23(24)25-15)16-8-10-29(14-16)22(32)18(9-11-34-3)26-21(31)17-6-4-5-7-19(17)33-2/h4-7,12,16,18H,8-11,13-14H2,1-3H3,(H,26,31)(H3,24,25,27,30).
What are the key properties of N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 488.61 g/mol, XLogP of 0.95, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)methyl-methylamino]pyrrolidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 146145939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).