8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C25H25F2N7O2S — CID 54755551

IUPAC8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2nc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C25H25F2N7O2S/c1-3-34-23-15(12-17(24(34)35)22-18(26)5-7-21(31-22)37(2)36)14-29-25(32-23)30-16-4-6-20(19(27)13-16)33-10-8-28-9-11-33/h4-7,12-14,28H,3,8-11H2,1-2H3,(H,29,30,32)
InChIKeySUSBWUWRRXGRTI-UHFFFAOYSA-N
MW525.59 g/mol
LogP3.04
Rot. Bonds6

About 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755551) has the molecular formula C25H25F2N7O2S and a molecular weight of 525.59 g/mol. Its IUPAC name is 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID54755551
Molecular FormulaC25H25F2N7O2S
Molecular Weight525.59 g/mol
Exact Mass525.18
IUPAC Name8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2nc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C25H25F2N7O2S/c1-3-34-23-15(12-17(24(34)35)22-18(26)5-7-21(31-22)37(2)36)14-29-25(32-23)30-16-4-6-20(19(27)13-16)33-10-8-28-9-11-33/h4-7,12-14,28H,3,8-11H2,1-2H3,(H,29,30,32)
InChIKeySUSBWUWRRXGRTI-UHFFFAOYSA-N
XLogP3.04
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.59
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Launch Full Analysis

Related Compounds

1-Ethyl-3-(2-fluoro-5-methylsulfanylphenyl)-7-[[5-[methyl-(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-1,6-naphthyridin-2-one
CID 118271362
6-(2,4-Difluorophenyl)sulfonyl-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 127038305
2-[4-chloro-6-[4-(3-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
CID 3329031
2-[4-chloro-6-[4-(4-fluorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 3939872
4-[[4-ethyl-6-[4-(2-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyridin-2-ylethyl)benzamide
CID 45988073
3-[({4-Ethyl-6-[4-(2-fluorophenyl)piperazin-1-YL]pyrimidin-2-YL}sulfanyl)methyl]-N-[(pyridin-2-YL)methyl]benzamide
CID 45990020
4-[({4-[4-(2-Fluorophenyl)piperazin-1-YL]-6-phenylpyrimidin-2-YL}sulfanyl)methyl]-N-[(pyridin-2-YL)methyl]benzamide
CID 45990086
3-[({4-[4-(2-Fluorophenyl)piperazin-1-YL]-6-methylpyrimidin-2-YL}sulfanyl)methyl]-N-[(pyridin-3-YL)methyl]benzamide
CID 45990202
4-({[4-(4-Methylpiperazin-1-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}methyl)-N-[(pyridin-4-YL)methyl]benzamide
CID 45992312
4-({[4-(4-Methylpiperazin-1-YL)-6-(trifluoromethyl)pyrimidin-2-YL]sulfanyl}methyl)-N-[2-(pyridin-2-YL)ethyl]benzamide
CID 45992314
3-{[(4-Methyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}pyrimidin-2-YL)sulfanyl]methyl}-N-[(pyridin-2-YL)methyl]benzamide
CID 45995110
3-{[(4,5-Dimethyl-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}pyrimidin-2-YL)sulfanyl]methyl}-N-[(pyridin-3-YL)methyl]benzamide
CID 45997250

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 54755551) is 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2nc(S(C)=O)ccc2F)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SUSBWUWRRXGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O2S/c1-3-34-23-15(12-17(24(34)35)22-18(26)5-7-21(31-22)37(2)36)14-29-25(32-23)30-16-4-6-20(19(27)13-16)33-10-8-28-9-11-33/h4-7,12-14,28H,3,8-11H2,1-2H3,(H,29,30,32).
What are the key properties of 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 525.59 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-(3-fluoro-6-methylsulfinyl-2-pyridinyl)-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).