tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate

C30H38N8O4 — CID 67356766

About tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate

tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 67356766) has the molecular formula C30H38N8O4 and a molecular weight of 574.69 g/mol. Its IUPAC name is tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate
• PubChem CID: 67356766
• Molecular Formula: C30H38N8O4
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.30
• IUPAC Name: tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate
• SMILES: CNC(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C(=O)OC(C)(C)C)(C4)N5)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C30H38N8O4/c1-29(2,3)42-27(41)30-12-11-20(36-30)16-37(17-30)26(40)18-9-10-23(32-14-18)34-28-33-15-19-13-22(25(39)31-4)38(24(19)35-28)21-7-5-6-8-21/h9-10,13-15,20-21,36H,5-8,11-12,16-17H2,1-4H3,(H,31,39)(H,32,33,34,35)
• InChIKey: NMQWOPSGHNGBSY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate (CID 67356766) is tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate is CNC(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C(=O)OC(C)(C)C)(C4)N5)cn3)nc2n1C1CCCC1.

What is the InChIKey of tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate?

The InChIKey is NMQWOPSGHNGBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O4/c1-29(2,3)42-27(41)30-12-11-20(36-30)16-37(17-30)26(40)18-9-10-23(32-14-18)34-28-33-15-19-13-22(25(39)31-4)38(24(19)35-28)21-7-5-6-8-21/h9-10,13-15,20-21,36H,5-8,11-12,16-17H2,1-4H3,(H,31,39)(H,32,33,34,35).

What are the key properties of tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate?

tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 574.69 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[[7-cyclopentyl-6-(methylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 67356766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).