3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one

C18H15ClFN5OS — CID 153392232

IUPAC3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESCSc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C18H15ClFN5OS/c1-27-18-14(24-16-10-4-5-21-15(10)22-8-23-16)7-12(17(26)25-18)11-6-9(19)2-3-13(11)20/h4-8H,2-3H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyJLZMPISCHLTAPW-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.71
Rot. Bonds4

About 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one

3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one (PubChem CID 153392232) has the molecular formula C18H15ClFN5OS and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
PubChem CID153392232
Molecular FormulaC18H15ClFN5OS
Molecular Weight403.87 g/mol
Exact Mass403.07
IUPAC Name3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one
SMILESCSc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C18H15ClFN5OS/c1-27-18-14(24-16-10-4-5-21-15(10)22-8-23-16)7-12(17(26)25-18)11-6-9(19)2-3-13(11)20/h4-8H,2-3H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyJLZMPISCHLTAPW-UHFFFAOYSA-N
XLogP4.71
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-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-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one (CID 153392232) is 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-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-(7H-pyrrolo[2,3-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-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is CSc1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ncnc2[nH]ccc12.
What is the InChIKey of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
The InChIKey is JLZMPISCHLTAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5OS/c1-27-18-14(24-16-10-4-5-21-15(10)22-8-23-16)7-12(17(26)25-18)11-6-9(19)2-3-13(11)20/h4-8H,2-3H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one?
3-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-methylsulfanyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one has a molecular weight of 403.87 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyridin-2-one is sourced from PubChem (CID 153392232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).