6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C28H25ClN6O2S — CID 71249729

IUPAC6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C28H25ClN6O2S/c1-2-35-26-19(11-22(27(35)36)21-8-5-18(12-23(21)29)25-15-31-16-38-25)13-32-28(34-26)33-20-6-3-17(4-7-20)24-14-30-9-10-37-24/h3-8,11-13,15-16,24,30H,2,9-10,14H2,1H3,(H,32,33,34)
InChIKeyXEGIESFLOQHOGV-UHFFFAOYSA-N
MW545.07 g/mol
LogP5.66
Rot. Bonds6

About 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249729) has the molecular formula C28H25ClN6O2S and a molecular weight of 545.07 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249729
Molecular FormulaC28H25ClN6O2S
Molecular Weight545.07 g/mol
Exact Mass544.14
IUPAC Name6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21
InChIInChI=1S/C28H25ClN6O2S/c1-2-35-26-19(11-22(27(35)36)21-8-5-18(12-23(21)29)25-15-31-16-38-25)13-32-28(34-26)33-20-6-3-17(4-7-20)24-14-30-9-10-37-24/h3-8,11-13,15-16,24,30H,2,9-10,14H2,1H3,(H,32,33,34)
InChIKeyXEGIESFLOQHOGV-UHFFFAOYSA-N
XLogP5.66
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.07
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 71249729) is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XEGIESFLOQHOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2S/c1-2-35-26-19(11-22(27(35)36)21-8-5-18(12-23(21)29)25-15-31-16-38-25)13-32-28(34-26)33-20-6-3-17(4-7-20)24-14-30-9-10-37-24/h3-8,11-13,15-16,24,30H,2,9-10,14H2,1H3,(H,32,33,34).
What are the key properties of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 545.07 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).