benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide

C64H66N18O6S — CID 163452749

IUPACbenzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
SMILESCc1cnc(N[C@@H]2CC[C@@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1c[nH]c2nc(-c3cnnn3C)ccc12.Cc1cnc(N[C@@H]2CC[C@@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3cnnn3C)ccc12.O=S=O
InChIInChI=1S/C35H35N9O2.C29H31N9O2.O2S/c1-23-18-36-34(38-26-15-14-24(2)43(20-26)35(45)46-22-25-10-6-4-7-11-25)40-32(23)29-21-44(27-12-8-5-9-13-27)33-28(29)16-17-30(39-33)31-19-37-41-42(31)3;1-18-13-31-28(33-21-10-9-19(2)38(16-21)29(39)40-17-20-7-5-4-6-8-20)35-26(18)23-14-30-27-22(23)11-12-24(34-27)25-15-32-36-37(25)3;1-3-2/h4-13,16-19,21,24,26H,14-15,20,22H2,1-3H3,(H,36,38,40);4-8,11-15,19,21H,9-10,16-17H2,1-3H3,(H,30,34)(H,31,33,35);/t24-,26-;19-,21-;/m11./s1
InChIKeyBHYGAKFSNMSBDA-RGEGQYELSA-N
MW1215.42 g/mol
LogP10.24
Rot. Bonds13

About benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide

benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide (PubChem CID 163452749) has the molecular formula C64H66N18O6S and a molecular weight of 1215.42 g/mol. Its IUPAC name is benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide.

Molecular Properties

Compound Namebenzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
PubChem CID163452749
Molecular FormulaC64H66N18O6S
Molecular Weight1215.42 g/mol
Exact Mass1214.51
IUPAC Namebenzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
SMILESCc1cnc(N[C@@H]2CC[C@@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1c[nH]c2nc(-c3cnnn3C)ccc12.Cc1cnc(N[C@@H]2CC[C@@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3cnnn3C)ccc12.O=S=O
InChIInChI=1S/C35H35N9O2.C29H31N9O2.O2S/c1-23-18-36-34(38-26-15-14-24(2)43(20-26)35(45)46-22-25-10-6-4-7-11-25)40-32(23)29-21-44(27-12-8-5-9-13-27)33-28(29)16-17-30(39-33)31-19-37-41-42(31)3;1-18-13-31-28(33-21-10-9-19(2)38(16-21)29(39)40-17-20-7-5-4-6-8-20)35-26(18)23-14-30-27-22(23)11-12-24(34-27)25-15-32-36-37(25)3;1-3-2/h4-13,16-19,21,24,26H,14-15,20,22H2,1-3H3,(H,36,38,40);4-8,11-15,19,21H,9-10,16-17H2,1-3H3,(H,30,34)(H,31,33,35);/t24-,26-;19-,21-;/m11./s1
InChIKeyBHYGAKFSNMSBDA-RGEGQYELSA-N
XLogP10.24
TPSA276.76 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.42
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide with MolForge

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Related Compounds

benzyl 4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136341303
benzyl 3-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 70983629
Benzyl 4-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71264006
Benzyl 3-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)piperidine-1-carboxylate
CID 136227340
benzyl [trans-4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexyl]carbamate
CID 136341308
Benzyl 3-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)pyrrolidine-1-carboxylate
CID 136491527
benzyl N-[2,2-difluoro-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl]carbamate
CID 67379587
benzyl (2S,5S)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150042279
benzyl (2R,5R)-2-methyl-5-[[4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 150042280
benzyl N-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-N-methylcarbamate
CID 156784436
benzyl (3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidine-1-carboxylate;12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;(3S,4R)-3-ethyl-4-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;methane;2,2,2-trifluoroethanamine
CID 157061092
(8aS)-4-(1H-pyrazol-4-yl)-1,2,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine;3-[4-[(8aS)-4-(1H-pyrazol-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;benzyl (8aS)-4-(1-benzylpyrazol-4-yl)-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate;3-(4-chloropyrimidin-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 160574084

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?
The IUPAC name of benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide (CID 163452749) is benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide.
What is the SMILES notation for benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?
The canonical SMILES for benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide is Cc1cnc(N[C@@H]2CC[C@@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1c[nH]c2nc(-c3cnnn3C)ccc12.Cc1cnc(N[C@@H]2CC[C@@H](C)N(C(=O)OCc3ccccc3)C2)nc1-c1cn(-c2ccccc2)c2nc(-c3cnnn3C)ccc12.O=S=O.
What is the InChIKey of benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?
The InChIKey is BHYGAKFSNMSBDA-RGEGQYELSA-N. The full InChI is InChI=1S/C35H35N9O2.C29H31N9O2.O2S/c1-23-18-36-34(38-26-15-14-24(2)43(20-26)35(45)46-22-25-10-6-4-7-11-25)40-32(23)29-21-44(27-12-8-5-9-13-27)33-28(29)16-17-30(39-33)31-19-37-41-42(31)3;1-18-13-31-28(33-21-10-9-19(2)38(16-21)29(39)40-17-20-7-5-4-6-8-20)35-26(18)23-14-30-27-22(23)11-12-24(34-27)25-15-32-36-37(25)3;1-3-2/h4-13,16-19,21,24,26H,14-15,20,22H2,1-3H3,(H,36,38,40);4-8,11-15,19,21H,9-10,16-17H2,1-3H3,(H,30,34)(H,31,33,35);/t24-,26-;19-,21-;/m11./s1.
What are the key properties of benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide?
benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide has a molecular weight of 1215.42 g/mol, XLogP of 10.24, 13 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;benzyl (2R,5R)-2-methyl-5-[[5-methyl-4-[6-(3-methyltriazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide is sourced from PubChem (CID 163452749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).