tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C50H67N19O3Si — CID 163417400

IUPACtert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCc1cnc(NC2CCCCC2)nc1-c1c[nH]c2nc(-n3nnnc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(COCC[Si](C)(C)C)c2nc(-n3nnnc3C)ccc12
InChIInChI=1S/C30H44N10O3Si.C20H23N9/c1-20-16-31-28(32-22-10-9-13-38(17-22)29(41)43-30(3,4)5)34-26(20)24-18-39(19-42-14-15-44(6,7)8)27-23(24)11-12-25(33-27)40-21(2)35-36-37-40;1-12-10-22-20(23-14-6-4-3-5-7-14)25-18(12)16-11-21-19-15(16)8-9-17(24-19)29-13(2)26-27-28-29/h11-12,16,18,22H,9-10,13-15,17,19H2,1-8H3,(H,31,32,34);8-11,14H,3-7H2,1-2H3,(H,21,24)(H,22,23,25)/t22-;/m0./s1
InChIKeyAFPKAZLNQALLKE-FTBISJDPSA-N
MW1010.30 g/mol
LogP8.57
Rot. Bonds13

About tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 163417400) has the molecular formula C50H67N19O3Si and a molecular weight of 1010.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID163417400
Molecular FormulaC50H67N19O3Si
Molecular Weight1010.30 g/mol
Exact Mass1009.54
IUPAC Nametert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESCc1cnc(NC2CCCCC2)nc1-c1c[nH]c2nc(-n3nnnc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(COCC[Si](C)(C)C)c2nc(-n3nnnc3C)ccc12
InChIInChI=1S/C30H44N10O3Si.C20H23N9/c1-20-16-31-28(32-22-10-9-13-38(17-22)29(41)43-30(3,4)5)34-26(20)24-18-39(19-42-14-15-44(6,7)8)27-23(24)11-12-25(33-27)40-21(2)35-36-37-40;1-12-10-22-20(23-14-6-4-3-5-7-14)25-18(12)16-11-21-19-15(16)8-9-17(24-19)29-13(2)26-27-28-29/h11-12,16,18,22H,9-10,13-15,17,19H2,1-8H3,(H,31,32,34);8-11,14H,3-7H2,1-2H3,(H,21,24)(H,22,23,25)/t22-;/m0./s1
InChIKeyAFPKAZLNQALLKE-FTBISJDPSA-N
XLogP8.57
TPSA248.09 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.30
LogP ≤ 58.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine 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

US10844067, Example 27
CID 137249628
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
tert-butyl 9-[2-(4-fluorophenyl)-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 58046358
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106038
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294657
tert-butyl (5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68273481
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(3-fluoro-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71115712
tert-butyl (3S)-3-[[4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 149850259
tert-butyl 4-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate;3-methyl-7H-cyclopenta[b]pyridine;1-piperidin-4-yl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 157641340
N-[(3S)-1-tert-butylpiperidin-3-yl]-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 157661943
ethyl 4-[5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-2-pyridinyl]-2-(2-hydroxy-3-methylbutan-2-yl)piperazine-1-carboxylate;3-(2-methylpropyl)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]piperidin-4-amine;molecular hydrogen;[(3S)-1-[6-(2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methanamine
CID 159873604
tert-butyl 4-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2,2,2-trifluoroacetaldehyde
CID 160895700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 163417400) is tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Cc1cnc(NC2CCCCC2)nc1-c1c[nH]c2nc(-n3nnnc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(COCC[Si](C)(C)C)c2nc(-n3nnnc3C)ccc12.
What is the InChIKey of tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is AFPKAZLNQALLKE-FTBISJDPSA-N. The full InChI is InChI=1S/C30H44N10O3Si.C20H23N9/c1-20-16-31-28(32-22-10-9-13-38(17-22)29(41)43-30(3,4)5)34-26(20)24-18-39(19-42-14-15-44(6,7)8)27-23(24)11-12-25(33-27)40-21(2)35-36-37-40;1-12-10-22-20(23-14-6-4-3-5-7-14)25-18(12)16-11-21-19-15(16)8-9-17(24-19)29-13(2)26-27-28-29/h11-12,16,18,22H,9-10,13-15,17,19H2,1-8H3,(H,31,32,34);8-11,14H,3-7H2,1-2H3,(H,21,24)(H,22,23,25)/t22-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 1010.30 g/mol, XLogP of 8.57, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyltetrazol-1-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(5-methyltetrazol-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 163417400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).