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

C29H27ClN6OS — CID 89474124

IUPAC6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncc(-c2ccc(-c3cc4cnc(Nc5ccc(C6CCNCC6)cc5)nc4n(C)c3=O)c(Cl)c2)s1
InChIInChI=1S/C29H27ClN6OS/c1-17-32-16-26(38-17)20-5-8-23(25(30)14-20)24-13-21-15-33-29(35-27(21)36(2)28(24)37)34-22-6-3-18(4-7-22)19-9-11-31-12-10-19/h3-8,13-16,19,31H,9-12H2,1-2H3,(H,33,34,35)
InChIKeyITJOGNYAGFWRHH-UHFFFAOYSA-N
MW543.10 g/mol
LogP6.29
Rot. Bonds5

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

6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474124) has the molecular formula C29H27ClN6OS and a molecular weight of 543.10 g/mol. Its IUPAC name is 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID89474124
Molecular FormulaC29H27ClN6OS
Molecular Weight543.10 g/mol
Exact Mass542.17
IUPAC Name6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCc1ncc(-c2ccc(-c3cc4cnc(Nc5ccc(C6CCNCC6)cc5)nc4n(C)c3=O)c(Cl)c2)s1
InChIInChI=1S/C29H27ClN6OS/c1-17-32-16-26(38-17)20-5-8-23(25(30)14-20)24-13-21-15-33-29(35-27(21)36(2)28(24)37)34-22-6-3-18(4-7-22)19-9-11-31-12-10-19/h3-8,13-16,19,31H,9-12H2,1-2H3,(H,33,34,35)
InChIKeyITJOGNYAGFWRHH-UHFFFAOYSA-N
XLogP6.29
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.10
LogP ≤ 56.29
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-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 89474124) is 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is Cc1ncc(-c2ccc(-c3cc4cnc(Nc5ccc(C6CCNCC6)cc5)nc4n(C)c3=O)c(Cl)c2)s1.
What is the InChIKey of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ITJOGNYAGFWRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6OS/c1-17-32-16-26(38-17)20-5-8-23(25(30)14-20)24-13-21-15-33-29(35-27(21)36(2)28(24)37)34-22-6-3-18(4-7-22)19-9-11-31-12-10-19/h3-8,13-16,19,31H,9-12H2,1-2H3,(H,33,34,35).
What are the key properties of 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 543.10 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-methyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).