benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate

C31H38N8O3 — CID 6539957

IUPACbenzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C31H38N8O3/c1-37-14-16-38(17-15-37)23-9-11-24(12-10-23)39-30-27(29(32)33-20-34-30)28(36-39)22-8-13-25(26(18-22)41-2)35-31(40)42-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24H,9-12,14-17,19H2,1-2H3,(H,35,40)(H2,32,33,34)
InChIKeyLGMDJFPPNVPECO-UHFFFAOYSA-N
MW570.70 g/mol
LogP4.56
Rot. Bonds7

About benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate

benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate (PubChem CID 6539957) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate
PubChem CID6539957
Molecular FormulaC31H38N8O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Namebenzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1
InChIInChI=1S/C31H38N8O3/c1-37-14-16-38(17-15-37)23-9-11-24(12-10-23)39-30-27(29(32)33-20-34-30)28(36-39)22-8-13-25(26(18-22)41-2)35-31(40)42-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24H,9-12,14-17,19H2,1-2H3,(H,35,40)(H2,32,33,34)
InChIKeyLGMDJFPPNVPECO-UHFFFAOYSA-N
XLogP4.56
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate?
The IUPAC name of benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate (CID 6539957) is benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate?
The InChIKey is LGMDJFPPNVPECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-37-14-16-38(17-15-37)23-9-11-24(12-10-23)39-30-27(29(32)33-20-34-30)28(36-39)22-8-13-25(26(18-22)41-2)35-31(40)42-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24H,9-12,14-17,19H2,1-2H3,(H,35,40)(H2,32,33,34).
What are the key properties of benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate?
benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate has a molecular weight of 570.70 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 6539957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).