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

C28H25ClFN7OS — CID 70934076

IUPAC6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cscn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C28H25ClFN7OS/c1-2-37-26-18(11-21(27(37)38)20-5-3-17(12-22(20)29)24-15-39-16-33-24)14-32-28(35-26)34-19-4-6-25(23(30)13-19)36-9-7-31-8-10-36/h3-6,11-16,31H,2,7-10H2,1H3,(H,32,34,35)
InChIKeyULNIMARBLKXSCE-UHFFFAOYSA-N
MW562.07 g/mol
LogP5.55
Rot. Bonds6

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

6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934076) has the molecular formula C28H25ClFN7OS and a molecular weight of 562.07 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934076
Molecular FormulaC28H25ClFN7OS
Molecular Weight562.07 g/mol
Exact Mass561.15
IUPAC Name6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cscn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C28H25ClFN7OS/c1-2-37-26-18(11-21(27(37)38)20-5-3-17(12-22(20)29)24-15-39-16-33-24)14-32-28(35-26)34-19-4-6-25(23(30)13-19)36-9-7-31-8-10-36/h3-6,11-16,31H,2,7-10H2,1H3,(H,32,34,35)
InChIKeyULNIMARBLKXSCE-UHFFFAOYSA-N
XLogP5.55
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.07
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 70934076) is 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cscn3)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ULNIMARBLKXSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN7OS/c1-2-37-26-18(11-21(27(37)38)20-5-3-17(12-22(20)29)24-15-39-16-33-24)14-32-28(35-26)34-19-4-6-25(23(30)13-19)36-9-7-31-8-10-36/h3-6,11-16,31H,2,7-10H2,1H3,(H,32,34,35).
What are the key properties of 6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
6-[2-chloro-4-(1,3-thiazol-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 562.07 g/mol, XLogP of 5.55, 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-4-yl)phenyl]-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).