5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile

C23H25ClN6OS — CID 167215381

IUPAC5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile
SMILESCn1nc2ccc(Sc3cnc(N4CCC5(CCCC5)CC4)n(C)c3=O)c(Cl)c2c1C#N
InChIInChI=1S/C23H25ClN6OS/c1-28-21(31)18(14-26-22(28)30-11-9-23(10-12-30)7-3-4-8-23)32-17-6-5-15-19(20(17)24)16(13-25)29(2)27-15/h5-6,14H,3-4,7-12H2,1-2H3
InChIKeyLVRYOVFHDGPGAV-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.50
Rot. Bonds3

About 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile

5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile (PubChem CID 167215381) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile
PubChem CID167215381
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile
SMILESCn1nc2ccc(Sc3cnc(N4CCC5(CCCC5)CC4)n(C)c3=O)c(Cl)c2c1C#N
InChIInChI=1S/C23H25ClN6OS/c1-28-21(31)18(14-26-22(28)30-11-9-23(10-12-30)7-3-4-8-23)32-17-6-5-15-19(20(17)24)16(13-25)29(2)27-15/h5-6,14H,3-4,7-12H2,1-2H3
InChIKeyLVRYOVFHDGPGAV-UHFFFAOYSA-N
XLogP4.50
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[(4R)-4-amino-8-azaspiro[4.5]decan-8-yl]-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile
CID 165369500
5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 167215300
CID 175769344
CID 175769344
6-[4-amino-2-(4,4-dimethylpiperidin-1-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-5-chloro-3-phenylquinazolin-4-one
CID 174364123
tert-butyl-[[8-[5-(4-chloro-2-methylindazol-5-yl)sulfanyl-1-methyl-6-oxopyrimidin-2-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]amino]-oxidosulfanium
CID 174053168
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-5-[(3-chloro-2-pyrrolidin-1-yl-4-pyridinyl)sulfanyl]-3-methylpyrimidin-4-one
CID 145210053
8-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427338
N-[3-[5-(8-azaspiro[4.5]decan-8-yl)imidazo[1,2-c]pyrimidin-8-yl]sulfanyl-2-chlorophenyl]formamide
CID 155420753
5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-2-[(1S)-1-amino-6-prop-1-ynylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-methylpyrimidin-4-one
CID 171454883
8-[8-(2-chlorophenyl)sulfanylimidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427572
8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427411
6-amino-2-(8-azaspiro[4.5]decan-8-yl)-5-(4-chlorophenyl)-3-methylpyrimidin-4-one
CID 145210123

Frequently Asked Questions

What is the IUPAC name of 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile?
The IUPAC name of 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile (CID 167215381) is 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile.
What is the SMILES notation for 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile?
The canonical SMILES for 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile is Cn1nc2ccc(Sc3cnc(N4CCC5(CCCC5)CC4)n(C)c3=O)c(Cl)c2c1C#N.
What is the InChIKey of 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile?
The InChIKey is LVRYOVFHDGPGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-28-21(31)18(14-26-22(28)30-11-9-23(10-12-30)7-3-4-8-23)32-17-6-5-15-19(20(17)24)16(13-25)29(2)27-15/h5-6,14H,3-4,7-12H2,1-2H3.
What are the key properties of 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile?
5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile has a molecular weight of 469.01 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile is sourced from PubChem (CID 167215381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).