5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

C21H24ClN5O2S — CID 167215300

IUPAC5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCOC5)CC4)n(C)c3=O)ccc2n1
InChIInChI=1S/C21H24ClN5O2S/c1-25-12-14-15(24-25)3-4-16(18(14)22)30-17-11-23-20(26(2)19(17)28)27-8-5-21(6-9-27)7-10-29-13-21/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyPOXIVRRITQIUCV-UHFFFAOYSA-N
MW445.98 g/mol
LogP3.48
Rot. Bonds3

About 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one

5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one (PubChem CID 167215300) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
PubChem CID167215300
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
SMILESCn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCOC5)CC4)n(C)c3=O)ccc2n1
InChIInChI=1S/C21H24ClN5O2S/c1-25-12-14-15(24-25)3-4-16(18(14)22)30-17-11-23-20(26(2)19(17)28)27-8-5-21(6-9-27)7-10-29-13-21/h3-4,11-12H,5-10,13H2,1-2H3
InChIKeyPOXIVRRITQIUCV-UHFFFAOYSA-N
XLogP3.48
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
5-[2-(8-azaspiro[4.5]decan-8-yl)-1-methyl-6-oxopyrimidin-5-yl]sulfanyl-4-chloro-2-methylindazole-3-carbonitrile
CID 167215381
6-amino-5-(2-chloro-3-methylphenyl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002575
6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methylpyrimidin-4-one
CID 156776780
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-chloro-6-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-3-(oxolan-3-ylmethyl)quinazolin-4-one
CID 167307823
3-(4-chloro-2-methylindazol-5-yl)-6-(2,7-diazaspiro[3.5]nonan-7-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146307669
3-chloro-4-[5-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]sulfanyl-1H-pyridin-2-one
CID 145210194
4-chloro-5-(5-chloropyrazin-2-yl)sulfanyl-2-methylindazole
CID 171782732
6-amino-3,5-dimethyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 145210095
5-(3-chloro-2-methoxy-4-pyridinyl)-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-one;ethane
CID 145209918
6-amino-5-[(2-methoxy-3-methyl-4-pyridinyl)sulfanyl]-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one
CID 155002582

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The IUPAC name of 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) is 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is Cn1cc2c(Cl)c(Sc3cnc(N4CCC5(CCOC5)CC4)n(C)c3=O)ccc2n1.
What is the InChIKey of 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
The InChIKey is POXIVRRITQIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O2S/c1-25-12-14-15(24-25)3-4-16(18(14)22)30-17-11-23-20(26(2)19(17)28)27-8-5-21(6-9-27)7-10-29-13-21/h3-4,11-12H,5-10,13H2,1-2H3.
What are the key properties of 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one?
5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one has a molecular weight of 445.98 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylindazol-5-yl)sulfanyl-3-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-4-one is sourced from PubChem (CID 167215300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).