(4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid

C17H23N5O3S — CID 170156616

IUPAC(4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid
SMILESCSc1ncc2c(n1)N(C)C(=O)N(C1CCN(C(=O)O)C3CCC[C@H]31)C2
InChIInChI=1S/C17H23N5O3S/c1-20-14-10(8-18-15(19-14)26-2)9-22(16(20)23)13-6-7-21(17(24)25)12-5-3-4-11(12)13/h8,11-13H,3-7,9H2,1-2H3,(H,24,25)/t11-,12?,13?/m1/s1
InChIKeyGBVFNUWFHXEISR-PNESKVBLSA-N
MW377.47 g/mol
LogP2.49
Rot. Bonds2

About (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid

(4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid (PubChem CID 170156616) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name(4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid
PubChem CID170156616
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid
SMILESCSc1ncc2c(n1)N(C)C(=O)N(C1CCN(C(=O)O)C3CCC[C@H]31)C2
InChIInChI=1S/C17H23N5O3S/c1-20-14-10(8-18-15(19-14)26-2)9-22(16(20)23)13-6-7-21(17(24)25)12-5-3-4-11(12)13/h8,11-13H,3-7,9H2,1-2H3,(H,24,25)/t11-,12?,13?/m1/s1
InChIKeyGBVFNUWFHXEISR-PNESKVBLSA-N
XLogP2.49
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-cyclohexyl-1-methyl-7-methylsulfanyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 22125161
[2-tert-butyl-3-(3-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl)phenyl]carbamic acid
CID 174788526
2-methylsulfanyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylic acid
CID 138374174
1-(3-hydroxycyclobutyl)-7-methylsulfanyl-3-[(4S)-8-methyl-1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 170155392
3-tert-butyl-N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
CID 162761597
4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-N-[6-methyl-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]benzamide
CID 166985597
2-[8-[(1R,2S)-2-methylcyclopentyl]-2-methylsulfanyl-7H-pyrido[2,3-d]pyrimidin-6-yl]ethanol
CID 134272351
N-[6-methoxy-5-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761614
1-(cyclopropylmethyl)-7-methylsulfanyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
CID 168786808
2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carbaldehyde
CID 28905472
7-chloro-3-[2-(3,4-diaminophenyl)cyclopropyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 129167655
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812660

Frequently Asked Questions

What is the IUPAC name of (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid?
The IUPAC name of (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid (CID 170156616) is (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid.
What is the SMILES notation for (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid?
The canonical SMILES for (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid is CSc1ncc2c(n1)N(C)C(=O)N(C1CCN(C(=O)O)C3CCC[C@H]31)C2.
What is the InChIKey of (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid?
The InChIKey is GBVFNUWFHXEISR-PNESKVBLSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-20-14-10(8-18-15(19-14)26-2)9-22(16(20)23)13-6-7-21(17(24)25)12-5-3-4-11(12)13/h8,11-13H,3-7,9H2,1-2H3,(H,24,25)/t11-,12?,13?/m1/s1.
What are the key properties of (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid?
(4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid has a molecular weight of 377.47 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-(1-methyl-7-methylsulfanyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylic acid is sourced from PubChem (CID 170156616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).