4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid

C22H25N7O4 — CID 175497100

About 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid

4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid (PubChem CID 175497100) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid
• PubChem CID: 175497100
• Molecular Formula: C22H25N7O4
• Molecular Weight: 451.49 g/mol
• Exact Mass: 451.20
• IUPAC Name: 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid
• SMILES: O=C(O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccn5)C4)c23)CC1
• InChI: InChI=1S/C22H25N7O4/c30-21(29-11-15(12-29)33-17-3-1-2-6-23-17)16-10-25-20-18(16)19(26-13-27-20)24-9-14-4-7-28(8-5-14)22(31)32/h1-3,6,10,13-15H,4-5,7-9,11-12H2,(H,31,32)(H2,24,25,26,27)
• InChIKey: WDDGCTAFEDHZCO-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 136.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.49
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid (CID 175497100) is 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CNc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccn5)C4)c23)CC1.

What is the InChIKey of 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid?

The InChIKey is WDDGCTAFEDHZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4/c30-21(29-11-15(12-29)33-17-3-1-2-6-23-17)16-10-25-20-18(16)19(26-13-27-20)24-9-14-4-7-28(8-5-14)22(31)32/h1-3,6,10,13-15H,4-5,7-9,11-12H2,(H,31,32)(H2,24,25,26,27).

What are the key properties of 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid?

4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 2.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-(3-pyridin-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175497100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).