methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate

C32H38FN7O2 — CID 20817301

IUPACmethyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ccnc(N)c34)cc2F)cc1
InChIInChI=1S/C32H38FN7O2/c1-38-15-17-39(18-16-38)24-8-10-25(11-9-24)40-28-13-14-35-31(34)29(28)30(37-40)23-7-12-27(26(33)19-23)36-20-21-3-5-22(6-4-21)32(41)42-2/h3-7,12-14,19,24-25,36H,8-11,15-18,20H2,1-2H3,(H2,34,35)
InChIKeyXAJJSTUNORBANQ-UHFFFAOYSA-N
MW571.70 g/mol
LogP4.95
Rot. Bonds7

About methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate

methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate (PubChem CID 20817301) has the molecular formula C32H38FN7O2 and a molecular weight of 571.70 g/mol. Its IUPAC name is methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate
PubChem CID20817301
Molecular FormulaC32H38FN7O2
Molecular Weight571.70 g/mol
Exact Mass571.31
IUPAC Namemethyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ccnc(N)c34)cc2F)cc1
InChIInChI=1S/C32H38FN7O2/c1-38-15-17-39(18-16-38)24-8-10-25(11-9-24)40-28-13-14-35-31(34)29(28)30(37-40)23-7-12-27(26(33)19-23)36-20-21-3-5-22(6-4-21)32(41)42-2/h3-7,12-14,19,24-25,36H,8-11,15-18,20H2,1-2H3,(H2,34,35)
InChIKeyXAJJSTUNORBANQ-UHFFFAOYSA-N
XLogP4.95
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate
CID 142967834
4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]phenolate;(Z)-4-hydroxy-4-oxobut-2-enoate
CID 162340708
2-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]sulfamoyl]phenolate
CID 20817241
[5-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]furan-2-yl]methanol
CID 20817263
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
3-[4-[(2-chloro-6-fluorophenyl)methylamino]-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817193
1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
CID 20817126
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-2,4-dichlorobenzenesulfonamide
CID 20817418
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-(3-methoxyphenyl)propanamide
CID 22346980

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate (CID 20817301) is methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate is COC(=O)c1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ccnc(N)c34)cc2F)cc1.
What is the InChIKey of methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate?
The InChIKey is XAJJSTUNORBANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O2/c1-38-15-17-39(18-16-38)24-8-10-25(11-9-24)40-28-13-14-35-31(34)29(28)30(37-40)23-7-12-27(26(33)19-23)36-20-21-3-5-22(6-4-21)32(41)42-2/h3-7,12-14,19,24-25,36H,8-11,15-18,20H2,1-2H3,(H2,34,35).
What are the key properties of methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate?
methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate has a molecular weight of 571.70 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]-2-fluoroanilino]methyl]benzoate is sourced from PubChem (CID 20817301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).