4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid

C16H19N5O5S — CID 170162748

IUPAC4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid
SMILESCn1c(=O)c(N2CCN(C(=O)O)CC23CC3)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C16H19N5O5S/c1-19-12-10(8-17-14(18-12)27(2,25)26)7-11(13(19)22)21-6-5-20(15(23)24)9-16(21)3-4-16/h7-8H,3-6,9H2,1-2H3,(H,23,24)
InChIKeyNXPMNHBAJQDNBN-UHFFFAOYSA-N
MW393.43 g/mol
LogP0.06
Rot. Bonds2

About 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid

4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid (PubChem CID 170162748) has the molecular formula C16H19N5O5S and a molecular weight of 393.43 g/mol. Its IUPAC name is 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid.

Molecular Properties

Compound Name4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid
PubChem CID170162748
Molecular FormulaC16H19N5O5S
Molecular Weight393.43 g/mol
Exact Mass393.11
IUPAC Name4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid
SMILESCn1c(=O)c(N2CCN(C(=O)O)CC23CC3)cc2cnc(S(C)(=O)=O)nc21
InChIInChI=1S/C16H19N5O5S/c1-19-12-10(8-17-14(18-12)27(2,25)26)7-11(13(19)22)21-6-5-20(15(23)24)9-16(21)3-4-16/h7-8H,3-6,9H2,1-2H3,(H,23,24)
InChIKeyNXPMNHBAJQDNBN-UHFFFAOYSA-N
XLogP0.06
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid with MolForge

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Related Compounds

tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 169232556
6-(4-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 135382290
6-[5-methoxy-4-(2,2,2-trifluoroacetyl)-2,3-dihydroquinoxalin-1-yl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169232722
6-(4-methoxyphenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 135382571
6-(2,6-dichlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 10596157
3-[2-(2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)ethyl]azetidine-1-carboxylic acid
CID 175410871
6-[3-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethylphenyl]-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 169188378
tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 138622728
6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 58395568
6-(4,7-diazaspiro[2.5]octan-4-yl)-8-methyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 169232781
6-(difluoromethyl)-2-methylsulfonyl-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 166117986
6-(2-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 158854556

Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid?
The IUPAC name of 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid (CID 170162748) is 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid.
What is the SMILES notation for 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid?
The canonical SMILES for 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid is Cn1c(=O)c(N2CCN(C(=O)O)CC23CC3)cc2cnc(S(C)(=O)=O)nc21.
What is the InChIKey of 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid?
The InChIKey is NXPMNHBAJQDNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5S/c1-19-12-10(8-17-14(18-12)27(2,25)26)7-11(13(19)22)21-6-5-20(15(23)24)9-16(21)3-4-16/h7-8H,3-6,9H2,1-2H3,(H,23,24).
What are the key properties of 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid?
4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid has a molecular weight of 393.43 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-7-carboxylic acid is sourced from PubChem (CID 170162748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).