4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine

C29H37N9O3S — CID 70166315

IUPAC4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1N(c1ccccc1)S(N)(=O)=O
InChIInChI=1S/C29H37N9O3S/c1-35-14-16-36(17-15-35)21-9-11-22(12-10-21)37-29-26(28(30)32-19-33-29)27(34-37)20-8-13-24(25(18-20)41-2)38(42(31,39)40)23-6-4-3-5-7-23/h3-8,13,18-19,21-22H,9-12,14-17H2,1-2H3,(H2,30,32,33)(H2,31,39,40)
InChIKeyXFTIVVXVBWQYBN-UHFFFAOYSA-N
MW591.74 g/mol
LogP3.16
Rot. Bonds7

About 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine

4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 70166315) has the molecular formula C29H37N9O3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine
PubChem CID70166315
Molecular FormulaC29H37N9O3S
Molecular Weight591.74 g/mol
Exact Mass591.27
IUPAC Name4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1N(c1ccccc1)S(N)(=O)=O
InChIInChI=1S/C29H37N9O3S/c1-35-14-16-36(17-15-35)21-9-11-22(12-10-21)37-29-26(28(30)32-19-33-29)27(34-37)20-8-13-24(25(18-20)41-2)38(42(31,39)40)23-6-4-3-5-7-23/h3-8,13,18-19,21-22H,9-12,14-17H2,1-2H3,(H2,30,32,33)(H2,31,39,40)
InChIKeyXFTIVVXVBWQYBN-UHFFFAOYSA-N
XLogP3.16
TPSA148.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.74
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-(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-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-phenylmethanone
CID 6539955
3-[4-(1H-indol-2-yl)-3-methoxyphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 69205639
acetic acid;1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162318855
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
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
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
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-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-phenylcyclopropane-1-carboxamide
CID 22347342
N-[5-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
CID 170056794

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine (CID 70166315) is 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine is COc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1N(c1ccccc1)S(N)(=O)=O.
What is the InChIKey of 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is XFTIVVXVBWQYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3S/c1-35-14-16-36(17-15-35)21-9-11-22(12-10-21)37-29-26(28(30)32-19-33-29)27(34-37)20-8-13-24(25(18-20)41-2)38(42(31,39)40)23-6-4-3-5-7-23/h3-8,13,18-19,21-22H,9-12,14-17H2,1-2H3,(H2,30,32,33)(H2,31,39,40).
What are the key properties of 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine?
4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 591.74 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-methoxy-4-(N-sulfamoylanilino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 70166315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).