5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol

C47H51FN12O2 — CID 168978341

IUPAC5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
SMILESCc1cc(-c2cc3cn(C)nc3c(CC3CN(c4cnc5nc(-c6cc7cn(C)nc7c(C)c6O)ccc5c4C)CC(C)N3)c2O)nc2ncc(N3CCC(NCCF)C3)cc12
InChIInChI=1S/C47H51FN12O2/c1-25-13-40(54-47-35(25)17-33(18-50-47)59-12-9-31(23-59)49-11-10-48)37-15-30-22-58(6)56-43(30)38(45(37)62)16-32-24-60(20-26(2)52-32)41-19-51-46-34(27(41)3)7-8-39(53-46)36-14-29-21-57(5)55-42(29)28(4)44(36)61/h7-8,13-15,17-19,21-22,26,31-32,49,52,61-62H,9-12,16,20,23-24H2,1-6H3
InChIKeyJWAKFGDBJQAESS-UHFFFAOYSA-N
MW835.01 g/mol
LogP6.56
Rot. Bonds9

About 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol

5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol (PubChem CID 168978341) has the molecular formula C47H51FN12O2 and a molecular weight of 835.01 g/mol. Its IUPAC name is 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol.

Molecular Properties

Compound Name5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
PubChem CID168978341
Molecular FormulaC47H51FN12O2
Molecular Weight835.01 g/mol
Exact Mass834.42
IUPAC Name5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol
SMILESCc1cc(-c2cc3cn(C)nc3c(CC3CN(c4cnc5nc(-c6cc7cn(C)nc7c(C)c6O)ccc5c4C)CC(C)N3)c2O)nc2ncc(N3CCC(NCCF)C3)cc12
InChIInChI=1S/C47H51FN12O2/c1-25-13-40(54-47-35(25)17-33(18-50-47)59-12-9-31(23-59)49-11-10-48)37-15-30-22-58(6)56-43(30)38(45(37)62)16-32-24-60(20-26(2)52-32)41-19-51-46-34(27(41)3)7-8-39(53-46)36-14-29-21-57(5)55-42(29)28(4)44(36)61/h7-8,13-15,17-19,21-22,26,31-32,49,52,61-62H,9-12,16,20,23-24H2,1-6H3
InChIKeyJWAKFGDBJQAESS-UHFFFAOYSA-N
XLogP6.56
TPSA158.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol with MolForge

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Related Compounds

3-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880102
5-[7-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 46880104
7-[5-[(2-Ethyl-4-piperazin-1-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304015
4-[6-(4-Piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-7-ol
CID 136662815
5-[7-[4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 59177954
5-[7-[4-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]-2-fluorophenol
CID 74957162
3-[7-[4-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-2-fluorophenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 75223816
3-[4-amino-1-[[4-[N-[2-(dimethylamino)ethyl]-3-hydroxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 78321885
3-[4-amino-1-[[4-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90344958
3-[4-Amino-1-[[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345012
3-[6-[[(3R)-1-[2-(dimethylamino)ethyl]piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol
CID 118140508
3-[6-[2-(dimethylamino)ethyl-[(3R)-piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]-5-(4-methylpiperazin-1-yl)phenol
CID 118140510

Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol?
The IUPAC name of 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol (CID 168978341) is 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol.
What is the SMILES notation for 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol?
The canonical SMILES for 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol is Cc1cc(-c2cc3cn(C)nc3c(CC3CN(c4cnc5nc(-c6cc7cn(C)nc7c(C)c6O)ccc5c4C)CC(C)N3)c2O)nc2ncc(N3CCC(NCCF)C3)cc12.
What is the InChIKey of 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol?
The InChIKey is JWAKFGDBJQAESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51FN12O2/c1-25-13-40(54-47-35(25)17-33(18-50-47)59-12-9-31(23-59)49-11-10-48)37-15-30-22-58(6)56-43(30)38(45(37)62)16-32-24-60(20-26(2)52-32)41-19-51-46-34(27(41)3)7-8-39(53-46)36-14-29-21-57(5)55-42(29)28(4)44(36)61/h7-8,13-15,17-19,21-22,26,31-32,49,52,61-62H,9-12,16,20,23-24H2,1-6H3.
What are the key properties of 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol?
5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol has a molecular weight of 835.01 g/mol, XLogP of 6.56, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-[[5-[6-[3-(2-fluoroethylamino)pyrrolidin-1-yl]-4-methyl-1,8-naphthyridin-2-yl]-6-hydroxy-2-methylindazol-7-yl]methyl]-5-methylpiperazin-1-yl]-5-methyl-1,8-naphthyridin-2-yl]-2,7-dimethylindazol-6-ol is sourced from PubChem (CID 168978341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).