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

C31H37FN8O2 — CID 142967834

IUPACmethyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2F)cc1
InChIInChI=1S/C31H37FN8O2/c1-38-13-15-39(16-14-38)23-8-10-24(11-9-23)40-30-27(29(33)35-19-36-30)28(37-40)22-7-12-26(25(32)17-22)34-18-20-3-5-21(6-4-20)31(41)42-2/h3-7,12,17,19,23-24,34H,8-11,13-16,18H2,1-2H3,(H2,33,35,36)
InChIKeyZBEFXGSAMWJHTF-UHFFFAOYSA-N
MW572.69 g/mol
LogP4.34
Rot. Bonds7

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

methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate (PubChem CID 142967834) has the molecular formula C31H37FN8O2 and a molecular weight of 572.69 g/mol. Its IUPAC name is methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate
PubChem CID142967834
Molecular FormulaC31H37FN8O2
Molecular Weight572.69 g/mol
Exact Mass572.30
IUPAC Namemethyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2F)cc1
InChIInChI=1S/C31H37FN8O2/c1-38-13-15-39(16-14-38)23-8-10-24(11-9-23)40-30-27(29(33)35-19-36-30)28(37-40)22-7-12-26(25(32)17-22)34-18-20-3-5-21(6-4-20)31(41)42-2/h3-7,12,17,19,23-24,34H,8-11,13-16,18H2,1-2H3,(H2,33,35,36)
InChIKeyZBEFXGSAMWJHTF-UHFFFAOYSA-N
XLogP4.34
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
[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-methoxyphenyl]benzamide
CID 6539956
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
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
[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]thiophene-2-carboxamide
CID 20817083
3-[4-[(2-fluoro-4-methylphenyl)methylamino]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20817014

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate?
The IUPAC name of 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) is methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-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[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate is COC(=O)c1ccc(CNc2ccc(-c3nn(C4CCC(N5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2F)cc1.
What is the InChIKey of methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate?
The InChIKey is ZBEFXGSAMWJHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN8O2/c1-38-13-15-39(16-14-38)23-8-10-24(11-9-23)40-30-27(29(33)35-19-36-30)28(37-40)22-7-12-26(25(32)17-22)34-18-20-3-5-21(6-4-20)31(41)42-2/h3-7,12,17,19,23-24,34H,8-11,13-16,18H2,1-2H3,(H2,33,35,36).
What are the key properties of methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate?
methyl 4-[[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate has a molecular weight of 572.69 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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[3,4-d]pyrimidin-3-yl]-2-fluoroanilino]methyl]benzoate is sourced from PubChem (CID 142967834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).