tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C29H36N8O4 — CID 67354482

IUPACtert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCNC(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChIInChI=1S/C29H36N8O4/c1-29(2,3)41-28(40)36-16-20-12-21(36)15-35(20)26(39)17-9-10-23(31-13-17)33-27-32-14-18-11-22(25(38)30-4)37(24(18)34-27)19-7-5-6-8-19/h9-11,13-14,19-21H,5-8,12,15-16H2,1-4H3,(H,30,38)(H,31,32,33,34)/t20-,21-/m0/s1
InChIKeyLJAZEXDLXJQPIL-SFTDATJTSA-N
MW560.66 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67354482) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67354482
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Nametert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCNC(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChIInChI=1S/C29H36N8O4/c1-29(2,3)41-28(40)36-16-20-12-21(36)15-35(20)26(39)17-9-10-23(31-13-17)33-27-32-14-18-11-22(25(38)30-4)37(24(18)34-27)19-7-5-6-8-19/h9-11,13-14,19-21H,5-8,12,15-16H2,1-4H3,(H,30,38)(H,31,32,33,34)/t20-,21-/m0/s1
InChIKeyLJAZEXDLXJQPIL-SFTDATJTSA-N
XLogP3.88
TPSA134.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67354482) is tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CNC(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LJAZEXDLXJQPIL-SFTDATJTSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-29(2,3)41-28(40)36-16-20-12-21(36)15-35(20)26(39)17-9-10-23(31-13-17)33-27-32-14-18-11-22(25(38)30-4)37(24(18)34-27)19-7-5-6-8-19/h9-11,13-14,19-21H,5-8,12,15-16H2,1-4H3,(H,30,38)(H,31,32,33,34)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 560.66 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67354482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).