2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide

C17H21N7O2S — CID 22518472

IUPAC2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2CCC(C)C)n[nH]1
InChIInChI=1S/C17H21N7O2S/c1-10(2)4-7-24-16(26)14-15(19-6-5-18-14)21-17(24)27-9-13(25)20-12-8-11(3)22-23-12/h5-6,8,10H,4,7,9H2,1-3H3,(H2,20,22,23,25)
InChIKeyBEQPGVUWDWTPHG-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.99
Rot. Bonds7

About 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide

2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide (PubChem CID 22518472) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
PubChem CID22518472
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC Name2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2CCC(C)C)n[nH]1
InChIInChI=1S/C17H21N7O2S/c1-10(2)4-7-24-16(26)14-15(19-6-5-18-14)21-17(24)27-9-13(25)20-12-8-11(3)22-23-12/h5-6,8,10H,4,7,9H2,1-3H3,(H2,20,22,23,25)
InChIKeyBEQPGVUWDWTPHG-UHFFFAOYSA-N
XLogP1.99
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 22518469
N-(4-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518474
N-(5-chloro-2-methoxyphenyl)-2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518479
N-(3-methylphenyl)-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 22518383
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)methyl]-4-oxopteridin-2-yl]sulfanylacetamide
CID 22518643
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one
CID 22518483
2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4651127
2-[3-[(4-chlorophenyl)methyl]-4-oxopteridin-2-yl]sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 22518535
2-[[6-methyl-3-(3-methylbutyl)-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 51364141
N-(2-chloro-4-methylphenyl)-2-[2-methyl-6-(3-methylbutyl)-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanylacetamide
CID 50789740
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
2-[[7-(3-methylbutyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]-N-(1H-1,2,4-triazol-5-yl)acetamide
CID 46396986

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide (CID 22518472) is 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nc3nccnc3c(=O)n2CCC(C)C)n[nH]1.
What is the InChIKey of 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
The InChIKey is BEQPGVUWDWTPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c1-10(2)4-7-24-16(26)14-15(19-6-5-18-14)21-17(24)27-9-13(25)20-12-8-11(3)22-23-12/h5-6,8,10H,4,7,9H2,1-3H3,(H2,20,22,23,25).
What are the key properties of 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide?
2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide has a molecular weight of 387.47 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutyl)-4-oxopteridin-2-yl]sulfanyl-N-(5-methyl-1H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 22518472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).