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

C29H27ClN6OS — CID 71249747

IUPAC6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21
InChIInChI=1S/C29H27ClN6OS/c1-2-36-27-21(13-24(28(36)37)23-8-5-20(14-25(23)30)26-16-32-17-38-26)15-33-29(35-27)34-22-6-3-18(4-7-22)19-9-11-31-12-10-19/h3-8,13-17,19,31H,2,9-12H2,1H3,(H,33,34,35)
InChIKeyVKNYLPDZRDIMRZ-UHFFFAOYSA-N
MW543.10 g/mol
LogP6.47
Rot. Bonds6

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

6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249747) has the molecular formula C29H27ClN6OS and a molecular weight of 543.10 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-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-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249747
Molecular FormulaC29H27ClN6OS
Molecular Weight543.10 g/mol
Exact Mass542.17
IUPAC Name6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21
InChIInChI=1S/C29H27ClN6OS/c1-2-36-27-21(13-24(28(36)37)23-8-5-20(14-25(23)30)26-16-32-17-38-26)15-33-29(35-27)34-22-6-3-18(4-7-22)19-9-11-31-12-10-19/h3-8,13-17,19,31H,2,9-12H2,1H3,(H,33,34,35)
InChIKeyVKNYLPDZRDIMRZ-UHFFFAOYSA-N
XLogP6.47
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-piperidin-4-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-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 71249747) is 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-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-piperidin-4-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-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VKNYLPDZRDIMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6OS/c1-2-36-27-21(13-24(28(36)37)23-8-5-20(14-25(23)30)26-16-32-17-38-26)15-33-29(35-27)34-22-6-3-18(4-7-22)19-9-11-31-12-10-19/h3-8,13-17,19,31H,2,9-12H2,1H3,(H,33,34,35).
What are the key properties of 6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1,3-thiazol-5-yl)phenyl]-8-ethyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 543.10 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).