3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one

C19H15ClFN5OS — CID 153392309

IUPAC3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESCSc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2ccncc12
InChIInChI=1S/C19H15ClFN5OS/c1-28-19-16(25-17-13-8-22-5-4-15(13)23-9-24-17)7-12(18(27)26-19)11-6-10(20)2-3-14(11)21/h4-9H,2-3H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyKRZRKGBPHCNVKS-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.78
Rot. Bonds4

About 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one

3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one (PubChem CID 153392309) has the molecular formula C19H15ClFN5OS and a molecular weight of 415.88 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
PubChem CID153392309
Molecular FormulaC19H15ClFN5OS
Molecular Weight415.88 g/mol
Exact Mass415.07
IUPAC Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESCSc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2ccncc12
InChIInChI=1S/C19H15ClFN5OS/c1-28-19-16(25-17-13-8-22-5-4-15(13)23-9-24-17)7-12(18(27)26-19)11-6-10(20)2-3-14(11)21/h4-9H,2-3H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyKRZRKGBPHCNVKS-UHFFFAOYSA-N
XLogP4.78
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one with MolForge

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Related Compounds

3-(5-chloro-2-fluorophenyl)-6-(1-methylcyclopropyl)-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
CID 146299182
3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-5-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-propan-2-yl-1H-pyridin-2-one
CID 153392135
3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one
CID 146299041
N-(3-chlorophenyl)pyrido[4,3-d]pyrimidin-4-amine
CID 22460895
4-methylsulfanylpyrido[4,3-d]pyrimidine
CID 10654887
4-chloropyrido[4,3-d]pyrimidine
CID 22677778
N-[2,4-difluoro-3-[[6-(4-fluoro-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118115453
3-(3-methylimidazol-4-yl)-5-(1,6-naphthyridin-4-ylamino)-6-propan-2-yl-1H-pyridin-2-one
CID 146299047
3-(5-chloro-2-fluorophenyl)-6-cyclopropyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
CID 146299202
N-(2,5-dichlorophenyl)-6-fluoroquinazolin-4-amine
CID 110434593
3-[[6-(4-chlorophenyl)quinazolin-4-yl]amino]-2,6-difluorophenol
CID 86766693
N-(6-bromo-5-fluoro-2,3-dihydroindol-1-yl)pyrido[4,3-d]pyrimidin-4-amine
CID 22460898

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The IUPAC name of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one (CID 153392309) is 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one.
What is the SMILES notation for 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The canonical SMILES for 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is CSc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2ccncc12.
What is the InChIKey of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The InChIKey is KRZRKGBPHCNVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5OS/c1-28-19-16(25-17-13-8-22-5-4-15(13)23-9-24-17)7-12(18(27)26-19)11-6-10(20)2-3-14(11)21/h4-9H,2-3H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one has a molecular weight of 415.88 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(pyrido[4,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is sourced from PubChem (CID 153392309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).