7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C28H36N8O3 — CID 67356278

About 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 67356278) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 67356278
• Molecular Formula: C28H36N8O3
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: CC(C)(C)N1CCC(n2c(C(=O)O)cc3cnc(Nc4ccc(C(=O)N5CC6CCC(C5)N6)cn4)nc32)CC1
• InChI: InChI=1S/C28H36N8O3/c1-28(2,3)35-10-8-21(9-11-35)36-22(26(38)39)12-18-14-30-27(33-24(18)36)32-23-7-4-17(13-29-23)25(37)34-15-19-5-6-20(16-34)31-19/h4,7,12-14,19-21,31H,5-6,8-11,15-16H2,1-3H3,(H,38,39)(H,29,30,32,33)
• InChIKey: VCPREDXEHQAVFT-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 67356278) is 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)(C)N1CCC(n2c(C(=O)O)cc3cnc(Nc4ccc(C(=O)N5CC6CCC(C5)N6)cn4)nc32)CC1.

What is the InChIKey of 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is VCPREDXEHQAVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-28(2,3)35-10-8-21(9-11-35)36-22(26(38)39)12-18-14-30-27(33-24(18)36)32-23-7-4-17(13-29-23)25(37)34-15-19-5-6-20(16-34)31-19/h4,7,12-14,19-21,31H,5-6,8-11,15-16H2,1-3H3,(H,38,39)(H,29,30,32,33).

What are the key properties of 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 532.65 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-tert-butylpiperidin-4-yl)-2-[[5-(3,8-diazabicyclo[3.2.1]octane-3-carbonyl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 67356278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).