3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C31H36N8O — CID 69205639

IUPAC3-[4-(1H-indol-2-yl)-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)ccc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C31H36N8O/c1-37-13-15-38(16-14-37)22-8-10-23(11-9-22)39-31-28(30(32)33-19-34-31)29(36-39)21-7-12-24(27(18-21)40-2)26-17-20-5-3-4-6-25(20)35-26/h3-7,12,17-19,22-23,35H,8-11,13-16H2,1-2H3,(H2,32,33,34)
InChIKeyDPGNDPNXTCPKAS-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.96
Rot. Bonds5

About 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 69205639) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID69205639
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC Name3-[4-(1H-indol-2-yl)-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)ccc1-c1cc2ccccc2[nH]1
InChIInChI=1S/C31H36N8O/c1-37-13-15-38(16-14-37)22-8-10-23(11-9-22)39-31-28(30(32)33-19-34-31)29(36-39)21-7-12-24(27(18-21)40-2)26-17-20-5-3-4-6-25(20)35-26/h3-7,12,17-19,22-23,35H,8-11,13-16H2,1-2H3,(H2,32,33,34)
InChIKeyDPGNDPNXTCPKAS-UHFFFAOYSA-N
XLogP4.96
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

formamide;3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 69205638
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-(benzylamino)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 6539961
3-(4-amino-3-methoxyphenyl)-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 22346975
4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine
CID 70166315
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
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
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;(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-[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]-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]-3-(3-methoxyphenyl)propanamide
CID 22346980

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 69205639) is 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-(1H-indol-2-yl)-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)ccc1-c1cc2ccccc2[nH]1.
What is the InChIKey of 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is DPGNDPNXTCPKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-37-13-15-38(16-14-37)22-8-10-23(11-9-22)39-31-28(30(32)33-19-34-31)29(36-39)21-7-12-24(27(18-21)40-2)26-17-20-5-3-4-6-25(20)35-26/h3-7,12,17-19,22-23,35H,8-11,13-16H2,1-2H3,(H2,32,33,34).
What are the key properties of 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 536.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69205639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).