3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C28H36N8OS — CID 20817177

IUPAC3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1cccs1
InChIInChI=1S/C28H36N8OS/c1-34-11-13-35(14-12-34)20-6-8-21(9-7-20)36-28-25(27(29)31-18-32-28)26(33-36)19-5-10-23(24(16-19)37-2)30-17-22-4-3-15-38-22/h3-5,10,15-16,18,20-21,30H,6-9,11-14,17H2,1-2H3,(H2,29,31,32)
InChIKeyLLHPJBZSBNETOG-UHFFFAOYSA-N
MW532.72 g/mol
LogP4.49
Rot. Bonds7

About 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20817177) has the molecular formula C28H36N8OS and a molecular weight of 532.72 g/mol. Its IUPAC name is 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID20817177
Molecular FormulaC28H36N8OS
Molecular Weight532.72 g/mol
Exact Mass532.27
IUPAC Name3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(C3CCC(N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NCc1cccs1
InChIInChI=1S/C28H36N8OS/c1-34-11-13-35(14-12-34)20-6-8-21(9-7-20)36-28-25(27(29)31-18-32-28)26(33-36)19-5-10-23(24(16-19)37-2)30-17-22-4-3-15-38-22/h3-5,10,15-16,18,20-21,30H,6-9,11-14,17H2,1-2H3,(H2,29,31,32)
InChIKeyLLHPJBZSBNETOG-UHFFFAOYSA-N
XLogP4.49
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)carbamate
CID 121231408
benzyl N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)carbamate
CID 6539957
Pyrazolo[3,4-d]pyrimidine 7
CID 6539958
N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)benzenesulfonamide
CID 6539959
Pyrazolo[3,4-d]pyrimidine 9
CID 6539960
Pyrazolo[3,4-d]pyrimidine 10
CID 6539961
Pyrazolo[3,4-d]pyrimidine 11
CID 6539962
Pyrazolo[3,4-d]pyrimidine 12
CID 6539963
tert-butyl N-[4-[4-amino-1-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate
CID 124088870
tert-butyl N-[4-[4-amino-1-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]carbamate
CID 127049453
3-(4-amino-3-methoxyphenyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905251
3-[4-(Benzylamino)-3-methoxyphenyl]-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 124088840

Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 20817177) is 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-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)ccc1NCc1cccs1.
What is the InChIKey of 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LLHPJBZSBNETOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8OS/c1-34-11-13-35(14-12-34)20-6-8-21(9-7-20)36-28-25(27(29)31-18-32-28)26(33-36)19-5-10-23(24(16-19)37-2)30-17-22-4-3-15-38-22/h3-5,10,15-16,18,20-21,30H,6-9,11-14,17H2,1-2H3,(H2,29,31,32).
What are the key properties of 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 532.72 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-4-(thiophen-2-ylmethylamino)phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20817177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).