3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H38N8O — CID 6539961

IUPAC3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIInChI=1S/C30H38N8O/c1-36-14-16-37(17-15-36)23-9-11-24(12-10-23)38-30-27(29(31)33-20-34-30)28(35-38)22-8-13-25(26(18-22)39-2)32-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24,32H,9-12,14-17,19H2,1-2H3,(H2,31,33,34)
InChIKeyFXQFQTDJCPCULX-UHFFFAOYSA-N
MW526.69 g/mol
LogP4.43
Rot. Bonds7

About 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 6539961) has the molecular formula C30H38N8O and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID6539961
Molecular FormulaC30H38N8O
Molecular Weight526.69 g/mol
Exact Mass526.32
IUPAC Name3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIInChI=1S/C30H38N8O/c1-36-14-16-37(17-15-36)23-9-11-24(12-10-23)38-30-27(29(31)33-20-34-30)28(35-38)22-8-13-25(26(18-22)39-2)32-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24,32H,9-12,14-17,19H2,1-2H3,(H2,31,33,34)
InChIKeyFXQFQTDJCPCULX-UHFFFAOYSA-N
XLogP4.43
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
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
acetic acid;3-[3-(benzylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 20816995
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
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
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-3-methyl-3-phenylbutanamide;tris((Z)-but-2-enedioic acid)
CID 86586264
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
N-[4-[4-amino-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-phenylcyclopropane-1-carboxamide
CID 22347342
acetic acid;(2R)-N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]pyrrolidine-2-carboxamide
CID 20817163
4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine
CID 70166315
3-(4-amino-3-methoxyphenyl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346975
3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 69205639

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 6539961) is 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1.
What is the InChIKey of 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FXQFQTDJCPCULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O/c1-36-14-16-37(17-15-36)23-9-11-24(12-10-23)38-30-27(29(31)33-20-34-30)28(35-38)22-8-13-25(26(18-22)39-2)32-19-21-6-4-3-5-7-21/h3-8,13,18,20,23-24,32H,9-12,14-17,19H2,1-2H3,(H2,31,33,34).
What are the key properties of 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 526.69 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 6539961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).