3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one

C19H20ClN5OS — CID 123291644

IUPAC3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one
SMILESCC=c1cc(C(C)Nc2ncnc3scnc23)n(C2CC2)c(=O)c1=C(C)Cl
InChIInChI=1S/C19H20ClN5OS/c1-4-12-7-14(25(13-5-6-13)19(26)15(12)10(2)20)11(3)24-17-16-18(22-8-21-17)27-9-23-16/h4,7-9,11,13H,5-6H2,1-3H3,(H,21,22,24)
InChIKeyVOIDZAMQPSQBAJ-UHFFFAOYSA-N
MW401.92 g/mol
LogP2.92
Rot. Bonds4

About 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one

3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one (PubChem CID 123291644) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one.

Molecular Properties

Compound Name3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one
PubChem CID123291644
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one
SMILESCC=c1cc(C(C)Nc2ncnc3scnc23)n(C2CC2)c(=O)c1=C(C)Cl
InChIInChI=1S/C19H20ClN5OS/c1-4-12-7-14(25(13-5-6-13)19(26)15(12)10(2)20)11(3)24-17-16-18(22-8-21-17)27-9-23-16/h4,7-9,11,13H,5-6H2,1-3H3,(H,21,22,24)
InChIKeyVOIDZAMQPSQBAJ-UHFFFAOYSA-N
XLogP2.92
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one?
The IUPAC name of 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one (CID 123291644) is 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one.
What is the SMILES notation for 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one?
The canonical SMILES for 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one is CC=c1cc(C(C)Nc2ncnc3scnc23)n(C2CC2)c(=O)c1=C(C)Cl.
What is the InChIKey of 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one?
The InChIKey is VOIDZAMQPSQBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-4-12-7-14(25(13-5-6-13)19(26)15(12)10(2)20)11(3)24-17-16-18(22-8-21-17)27-9-23-16/h4,7-9,11,13H,5-6H2,1-3H3,(H,21,22,24).
What are the key properties of 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one?
3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one has a molecular weight of 401.92 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethylidene)-1-cyclopropyl-4-ethylidene-6-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]pyridin-2-one is sourced from PubChem (CID 123291644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).