tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine

C76H96BrN21O6 — CID 158800027

IUPACtert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(n2)CN=C3N2CCCc3ncccc32)C1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C32H40N8O3.C24H31BrN6O3.C20H25N7/c1-31(2,3)43-30(41)35-20-32(4)14-17-38(21-32)26-18-34-27-28(36-26)40(19-22-10-12-23(42-5)13-11-22)37-29(27)39-16-7-8-24-25(39)9-6-15-33-24;1-23(2,3)34-22(32)27-14-24(4)10-11-30(15-24)18-12-26-19-20(25)29-31(21(19)28-18)13-16-6-8-17(33-5)9-7-16;1-20(12-21)6-9-26(13-20)17-11-23-18-15(25-17)10-24-19(18)27-8-3-4-14-16(27)5-2-7-22-14/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,35,41);6-9,12H,10-11,13-15H2,1-5H3,(H,27,32);2,5,7,11H,3-4,6,8-10,12-13,21H2,1H3
InChIKeyITJDNERLRQIPJH-UHFFFAOYSA-N
MW1479.65 g/mol
LogP11.25
Rot. Bonds15

About tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine

tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 158800027) has the molecular formula C76H96BrN21O6 and a molecular weight of 1479.65 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID158800027
Molecular FormulaC76H96BrN21O6
Molecular Weight1479.65 g/mol
Exact Mass1477.70
IUPAC Nametert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(c2cnc3c(n2)CN=C3N2CCCc3ncccc32)C1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1
InChIInChI=1S/C32H40N8O3.C24H31BrN6O3.C20H25N7/c1-31(2,3)43-30(41)35-20-32(4)14-17-38(21-32)26-18-34-27-28(36-26)40(19-22-10-12-23(42-5)13-11-22)37-29(27)39-16-7-8-24-25(39)9-6-15-33-24;1-23(2,3)34-22(32)27-14-24(4)10-11-30(15-24)18-12-26-19-20(25)29-31(21(19)28-18)13-16-6-8-17(33-5)9-7-16;1-20(12-21)6-9-26(13-20)17-11-23-18-15(25-17)10-24-19(18)27-8-3-4-14-16(27)5-2-7-22-14/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,35,41);6-9,12H,10-11,13-15H2,1-5H3,(H,27,32);2,5,7,11H,3-4,6,8-10,12-13,21H2,1H3
InChIKeyITJDNERLRQIPJH-UHFFFAOYSA-N
XLogP11.25
TPSA288.46 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001479.65
LogP ≤ 511.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Analyze tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine with MolForge

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Related Compounds

tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-fluoropiperidin-4-yl]methyl]carbamate
CID 135388667
4-bromo-1,1,2,2-tetrafluorobutane;3-[5-fluoro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5H-pyrrolo[2,3-e][1,2,4]triazin-6-one;3-[5-fluoro-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one;3-(3-fluoro-7H-pyrrolo[3,4-b]pyridin-5-yl)-7,7-dimethyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 157504491
3-(indolizin-6-ylmethyl)-5-(4-methoxyphenyl)triazolo[4,5-b]pyrazine;N-methyl-1-[6-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]indolizin-3-yl]methanamine;3-(pyrazolo[1,5-a]pyridin-6-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 162027704
Methyl 3-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)imidazo[1,2-a]pyridin-2-yl]amino]pyrazole-1-carboxylate;methyl 5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)imidazo[1,2-a]pyridin-2-yl]amino]pyrazole-1-carboxylate;phenyl 4-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)imidazo[1,2-a]pyridin-2-yl]amino]pyrazole-1-carboxylate
CID 87151675
[1-[3-[5-(benzhydrylideneamino)-3,4-dihydro-2H-1,6-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]carbamic acid
CID 135387963
tert-butyl-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamic acid
CID 135388043
tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate
CID 135388045
[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid
CID 135388209
[1-[3-Bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methylcarbamic acid
CID 135388481
[1-[3-Bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
CID 135388706
tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate
CID 135388763
[1-[3-[6-(benzhydrylideneamino)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
CID 135388980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine (CID 158800027) is tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(c2cnc3c(n2)CN=C3N2CCCc3ncccc32)C1.COc1ccc(Cn2nc(Br)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.COc1ccc(Cn2nc(N3CCCc4ncccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)C4)nc32)cc1.
What is the InChIKey of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is ITJDNERLRQIPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O3.C24H31BrN6O3.C20H25N7/c1-31(2,3)43-30(41)35-20-32(4)14-17-38(21-32)26-18-34-27-28(36-26)40(19-22-10-12-23(42-5)13-11-22)37-29(27)39-16-7-8-24-25(39)9-6-15-33-24;1-23(2,3)34-22(32)27-14-24(4)10-11-30(15-24)18-12-26-19-20(25)29-31(21(19)28-18)13-16-6-8-17(33-5)9-7-16;1-20(12-21)6-9-26(13-20)17-11-23-18-15(25-17)10-24-19(18)27-8-3-4-14-16(27)5-2-7-22-14/h6,9-13,15,18H,7-8,14,16-17,19-21H2,1-5H3,(H,35,41);6-9,12H,10-11,13-15H2,1-5H3,(H,27,32);2,5,7,11H,3-4,6,8-10,12-13,21H2,1H3.
What are the key properties of tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine?
tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 1479.65 g/mol, XLogP of 11.25, 15 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-bromo-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;tert-butyl N-[[1-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-3-methylpyrrolidin-3-yl]methyl]carbamate;[1-[7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 158800027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).