tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane

C43H68N8O3 — CID 178005543

IUPACtert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane
SMILESCC.CCCCC.CN(C)C(=O)c1cc2cnc(Nc3ccc(C4CCN(CC5CC6(CCN6C(=O)OC(C)(C)C)C5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C36H50N8O3.C5H12.C2H6/c1-35(2,3)47-34(46)43-17-14-36(43)19-24(20-36)23-42-15-12-25(13-16-42)26-10-11-30(37-21-26)39-33-38-22-27-18-29(32(45)41(4)5)44(31(27)40-33)28-8-6-7-9-28;1-3-5-4-2;1-2/h10-11,18,21-22,24-25,28H,6-9,12-17,19-20,23H2,1-5H3,(H,37,38,39,40);3-5H2,1-2H3;1-2H3
InChIKeyCVXMBTGAJKTXPO-UHFFFAOYSA-N
MW745.07 g/mol
LogP9.58
Rot. Bonds9

About tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane

tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane (PubChem CID 178005543) has the molecular formula C43H68N8O3 and a molecular weight of 745.07 g/mol. Its IUPAC name is tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane.

Molecular Properties

Compound Nametert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane
PubChem CID178005543
Molecular FormulaC43H68N8O3
Molecular Weight745.07 g/mol
Exact Mass744.54
IUPAC Nametert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane
SMILESCC.CCCCC.CN(C)C(=O)c1cc2cnc(Nc3ccc(C4CCN(CC5CC6(CCN6C(=O)OC(C)(C)C)C5)CC4)cn3)nc2n1C1CCCC1
InChIInChI=1S/C36H50N8O3.C5H12.C2H6/c1-35(2,3)47-34(46)43-17-14-36(43)19-24(20-36)23-42-15-12-25(13-16-42)26-10-11-30(37-21-26)39-33-38-22-27-18-29(32(45)41(4)5)44(31(27)40-33)28-8-6-7-9-28;1-3-5-4-2;1-2/h10-11,18,21-22,24-25,28H,6-9,12-17,19-20,23H2,1-5H3,(H,37,38,39,40);3-5H2,1-2H3;1-2H3
InChIKeyCVXMBTGAJKTXPO-UHFFFAOYSA-N
XLogP9.58
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.07
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane with MolForge

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Related Compounds

2-[[5-[4-(1-azaspiro[3.3]heptan-6-ylmethyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;ethane
CID 178005644
tert-butyl 4-[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]piperidine-1-carboxylate
CID 156789713
tert-butyl 5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67354533
7-cyclopentyl-2-[[5-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170378193
7-cyclopentyl-2-[[5-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;propane
CID 178005217
7-cyclopentyl-2-[[5-[2-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]piperidin-1-yl]ethyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 170586028
7-cyclopentyl-2-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58315425
tert-butyl 7-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methylpyridine-3-carbonyl]-7,9-diazatricyclo[3.3.1.03,9]nonane-3-carboxylate
CID 118000194
7-cyclopentyl-2-[[5-[4-(3-hydroxypropyl)piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44818580
7-cyclopentyl-2-[[5-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;molecular hydrogen
CID 166112909
7-cyclopentyl-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 44819647
2-[[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 146244200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane?
The IUPAC name of tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane (CID 178005543) is tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane.
What is the SMILES notation for tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane?
The canonical SMILES for tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane is CC.CCCCC.CN(C)C(=O)c1cc2cnc(Nc3ccc(C4CCN(CC5CC6(CCN6C(=O)OC(C)(C)C)C5)CC4)cn3)nc2n1C1CCCC1.
What is the InChIKey of tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane?
The InChIKey is CVXMBTGAJKTXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O3.C5H12.C2H6/c1-35(2,3)47-34(46)43-17-14-36(43)19-24(20-36)23-42-15-12-25(13-16-42)26-10-11-30(37-21-26)39-33-38-22-27-18-29(32(45)41(4)5)44(31(27)40-33)28-8-6-7-9-28;1-3-5-4-2;1-2/h10-11,18,21-22,24-25,28H,6-9,12-17,19-20,23H2,1-5H3,(H,37,38,39,40);3-5H2,1-2H3;1-2H3.
What are the key properties of tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane?
tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane has a molecular weight of 745.07 g/mol, XLogP of 9.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-1-azaspiro[3.3]heptane-1-carboxylate;ethane;pentane is sourced from PubChem (CID 178005543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).