bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

C72H92N16O2 — CID 159459267

IUPACbis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
SMILESC=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CC)CC3)cnc12.C=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CC)CC3)cnc12.CC(c1ccccc1)c1[nH]nc2nc(N3CCC(C)(CN)CC3)cnc12
InChIInChI=1S/2C26H33N5O.C20H26N6/c2*1-4-26(3)13-15-30(16-14-26)21-18-27-24-23(19(2)20-10-6-5-7-11-20)29-31(25(24)28-21)22-12-8-9-17-32-22;1-14(15-6-4-3-5-7-15)17-18-19(25-24-17)23-16(12-22-18)26-10-8-20(2,13-21)9-11-26/h2*5-7,10-11,18,22H,2,4,8-9,12-17H2,1,3H3;3-7,12,14H,8-11,13,21H2,1-2H3,(H,23,24,25)
InChIKeyLUJKSRFEVGFSEI-UHFFFAOYSA-N
MW1213.64 g/mol
LogP14.28
Rot. Bonds14

About bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine

bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (PubChem CID 159459267) has the molecular formula C72H92N16O2 and a molecular weight of 1213.64 g/mol. Its IUPAC name is bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Namebis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
PubChem CID159459267
Molecular FormulaC72H92N16O2
Molecular Weight1213.64 g/mol
Exact Mass1212.76
IUPAC Namebis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine
SMILESC=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CC)CC3)cnc12.C=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CC)CC3)cnc12.CC(c1ccccc1)c1[nH]nc2nc(N3CCC(C)(CN)CC3)cnc12
InChIInChI=1S/2C26H33N5O.C20H26N6/c2*1-4-26(3)13-15-30(16-14-26)21-18-27-24-23(19(2)20-10-6-5-7-11-20)29-31(25(24)28-21)22-12-8-9-17-32-22;1-14(15-6-4-3-5-7-15)17-18-19(25-24-17)23-16(12-22-18)26-10-8-20(2,13-21)9-11-26/h2*5-7,10-11,18,22H,2,4,8-9,12-17H2,1,3H3;3-7,12,14H,8-11,13,21H2,1-2H3,(H,23,24,25)
InChIKeyLUJKSRFEVGFSEI-UHFFFAOYSA-N
XLogP14.28
TPSA195.86 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.64
LogP ≤ 514.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine with MolForge

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Related Compounds

US10023576, Example 62
CID 130362899
7-[2-(4-Methylpiperazin-1-yl)-4-pyridinyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 132209432
(3S,4S)-8-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 135388643
(3R)-3-methyl-4-[8-(6-methyl-3-pyridinyl)-3-(1H-pyrazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]morpholine
CID 155683277
1-[5-[3-[7-(3-fluoro-5-morpholin-4-ylphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 136213667
US10829493, Example 16
CID 155190271
4-[3-fluoro-5-[2-(5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3H-imidazo[4,5-c]pyridin-7-yl]phenyl]morpholine
CID 136213655
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137145040
(3S,4S)-8-[3-[(4S)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146641622
(3S,4S)-8-[3-[(4R)-7-fluoro-4-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 146641624
(3S,4S)-8-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 167366341
(1S)-1-phenyl-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
CID 118032843

Frequently Asked Questions

What is the IUPAC name of bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The IUPAC name of bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine (CID 159459267) is bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The canonical SMILES for bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is C=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CC)CC3)cnc12.C=C(c1ccccc1)c1nn(C2CCCCO2)c2nc(N3CCC(C)(CC)CC3)cnc12.CC(c1ccccc1)c1[nH]nc2nc(N3CCC(C)(CN)CC3)cnc12.
What is the InChIKey of bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
The InChIKey is LUJKSRFEVGFSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H33N5O.C20H26N6/c2*1-4-26(3)13-15-30(16-14-26)21-18-27-24-23(19(2)20-10-6-5-7-11-20)29-31(25(24)28-21)22-12-8-9-17-32-22;1-14(15-6-4-3-5-7-15)17-18-19(25-24-17)23-16(12-22-18)26-10-8-20(2,13-21)9-11-26/h2*5-7,10-11,18,22H,2,4,8-9,12-17H2,1,3H3;3-7,12,14H,8-11,13,21H2,1-2H3,(H,23,24,25).
What are the key properties of bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine?
bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine has a molecular weight of 1213.64 g/mol, XLogP of 14.28, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(4-ethyl-4-methylpiperidin-1-yl)-1-(oxan-2-yl)-3-(1-phenylethenyl)pyrazolo[3,4-b]pyrazine);[4-methyl-1-[3-(1-phenylethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 159459267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).