tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate

C37H40F2N6O5 — CID 137062311

IUPACtert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCCC(NC(=O)OC(C)(C)C)C5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C37H40F2N6O5/c1-37(2,3)50-36(47)41-23-8-7-15-44(20-23)24-12-14-32(40-18-24)43-29-17-28(33-26(38)9-6-10-27(33)39)42-30-21-45(35(46)34(29)30)19-22-11-13-25(48-4)16-31(22)49-5/h6,9-14,16-18,21,23,46H,7-8,15,19-20H2,1-5H3,(H,40,43)(H,41,47)
InChIKeyPWSPLVCYNSLEAS-UHFFFAOYSA-N
MW686.76 g/mol
LogP7.38
Rot. Bonds9

About tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 137062311) has the molecular formula C37H40F2N6O5 and a molecular weight of 686.76 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate
PubChem CID137062311
Molecular FormulaC37H40F2N6O5
Molecular Weight686.76 g/mol
Exact Mass686.30
IUPAC Nametert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate
SMILESCOc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCCC(NC(=O)OC(C)(C)C)C5)cn4)c3c2O)c(OC)c1
InChIInChI=1S/C37H40F2N6O5/c1-37(2,3)50-36(47)41-23-8-7-15-44(20-23)24-12-14-32(40-18-24)43-29-17-28(33-26(38)9-6-10-27(33)39)42-30-21-45(35(46)34(29)30)19-22-11-13-25(48-4)16-31(22)49-5/h6,9-14,16-18,21,23,46H,7-8,15,19-20H2,1-5H3,(H,40,43)(H,41,47)
InChIKeyPWSPLVCYNSLEAS-UHFFFAOYSA-N
XLogP7.38
TPSA123.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine
CID 118102294
1-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-piperidin-4-ylimidazo[1,5-a]pyrazin-8-amine
CID 118102371
9-(2,4-dimethoxybenzyl)-N-(4-fluorophenyl)-8-(pyridin-4-yl)-9H-purin-2-amine
CID 58441997
[3-[2-[(2,4-Dimethoxyphenyl)methylamino]pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824444
(3R)-2-benzyl-3-[1-(4-cyano-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
CID 71226162
(3R)-benzyl-3-(8-(2,4-dimethoxybenzylamino)-1-(4-cyano-2-fluorophenyl)imidazo[1,5-a]pyrazin-3-yl)piperidine-1-carboxylate
CID 71226607
(3R)-2-benzyl-3-[1-(4-carbamoyl-2-fluorophenyl)-8-[(2,4-dimethoxyphenyl)methylamino]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylic acid
CID 90311562
1-[4-[7-Hydroxy-4-[[2-methoxy-4-(trifluoromethoxy)phenyl]methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90849957
Tert-butyl 4-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 118102244
tert-butyl (3R)-3-[8-amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 118102328
tert-butyl N-[(3R)-1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate
CID 118347825
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[5-(4-hydroxy-2,6-dimethylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 118347863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate (CID 137062311) is tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate is COc1ccc(Cn2cc3nc(-c4c(F)cccc4F)cc(Nc4ccc(N5CCCC(NC(=O)OC(C)(C)C)C5)cn4)c3c2O)c(OC)c1.
What is the InChIKey of tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is PWSPLVCYNSLEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N6O5/c1-37(2,3)50-36(47)41-23-8-7-15-44(20-23)24-12-14-32(40-18-24)43-29-17-28(33-26(38)9-6-10-27(33)39)42-30-21-45(35(46)34(29)30)19-22-11-13-25(48-4)16-31(22)49-5/h6,9-14,16-18,21,23,46H,7-8,15,19-20H2,1-5H3,(H,40,43)(H,41,47).
What are the key properties of tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 686.76 g/mol, XLogP of 7.38, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxypyrrolo[3,4-b]pyridin-4-yl]amino]-3-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 137062311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).