4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline

C42H40ClF2N11 — CID 168978758

IUPAC4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(-c2cc(Cl)c3cc(N4CCC(C)(C5CCN(c6cnc7nc(-c8cc(F)c9nc(C)cn9c8)ncc7c6)C5)C(C)C4)cnc3n2)cc(F)c1N
InChIInChI=1S/C42H40ClF2N11/c1-23-19-55(31-13-32-33(43)14-36(52-40(32)50-18-31)25-9-26(15-47-4)37(46)34(44)11-25)8-6-42(23,3)29-5-7-54(22-29)30-10-27-16-48-39(53-38(27)49-17-30)28-12-35(45)41-51-24(2)20-56(41)21-28/h9-18,20-21,23,29H,5-8,19,22,46H2,1-4H3/b47-15+
InChIKeyOTVVORLDQUIFLT-JAQDLHEUSA-N
MW772.31 g/mol
LogP8.20
Rot. Bonds6

About 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline

4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline (PubChem CID 168978758) has the molecular formula C42H40ClF2N11 and a molecular weight of 772.31 g/mol. Its IUPAC name is 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline.

Molecular Properties

Compound Name4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline
PubChem CID168978758
Molecular FormulaC42H40ClF2N11
Molecular Weight772.31 g/mol
Exact Mass771.31
IUPAC Name4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline
SMILESC/N=C/c1cc(-c2cc(Cl)c3cc(N4CCC(C)(C5CCN(c6cnc7nc(-c8cc(F)c9nc(C)cn9c8)ncc7c6)C5)C(C)C4)cnc3n2)cc(F)c1N
InChIInChI=1S/C42H40ClF2N11/c1-23-19-55(31-13-32-33(43)14-36(52-40(32)50-18-31)25-9-26(15-47-4)37(46)34(44)11-25)8-6-42(23,3)29-5-7-54(22-29)30-10-27-16-48-39(53-38(27)49-17-30)28-12-35(45)41-51-24(2)20-56(41)21-28/h9-18,20-21,23,29H,5-8,19,22,46H2,1-4H3/b47-15+
InChIKeyOTVVORLDQUIFLT-JAQDLHEUSA-N
XLogP8.20
TPSA126.61 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.31
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline with MolForge

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Related Compounds

(4-Chlorophenyl)-[5-(3-chlorophenyl)imidazo[1,2-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine
CID 9805907
6-[[8-Chloro-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]methyl]quinoline
CID 71666523
4-(3,3-Dimethyl-6-(9H-purin-6-yl)-2,3-dihydro-1H-pyrrolo[3,2-b]pyridin-1-yl)-7-fluoro-3-methyl-2-(2-pyridinyl)quinoline
CID 50938949
5-(6-Chloropyridin-3-yl)-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylimidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 89445368
US11420970, Example 180
CID 156073156
US11420970, Example 196
CID 156073192
US11420970, Example 200
CID 156073193
US11420970, Example 246
CID 156073202
US11420970, Example 221
CID 156073276
US11420970, Example 191
CID 156073324
US11420970, Example 240
CID 156073385
US11420970, Example 237
CID 156073470

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline?
The IUPAC name of 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline (CID 168978758) is 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline.
What is the SMILES notation for 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline?
The canonical SMILES for 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline is C/N=C/c1cc(-c2cc(Cl)c3cc(N4CCC(C)(C5CCN(c6cnc7nc(-c8cc(F)c9nc(C)cn9c8)ncc7c6)C5)C(C)C4)cnc3n2)cc(F)c1N.
What is the InChIKey of 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline?
The InChIKey is OTVVORLDQUIFLT-JAQDLHEUSA-N. The full InChI is InChI=1S/C42H40ClF2N11/c1-23-19-55(31-13-32-33(43)14-36(52-40(32)50-18-31)25-9-26(15-47-4)37(46)34(44)11-25)8-6-42(23,3)29-5-7-54(22-29)30-10-27-16-48-39(53-38(27)49-17-30)28-12-35(45)41-51-24(2)20-56(41)21-28/h9-18,20-21,23,29H,5-8,19,22,46H2,1-4H3/b47-15+.
What are the key properties of 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline?
4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline has a molecular weight of 772.31 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-6-[4-[1-[2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrido[2,3-d]pyrimidin-6-yl]pyrrolidin-3-yl]-3,4-dimethylpiperidin-1-yl]-1,8-naphthyridin-2-yl]-2-fluoro-6-(methyliminomethyl)aniline is sourced from PubChem (CID 168978758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).