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

C20H28N6O3 — CID 22282931

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

1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 22282931) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 22282931
• Molecular Formula: C20H28N6O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.22
• IUPAC Name: 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
• SMILES: CC1CCN(C(=O)N2CCC(C(=O)O)CC2)CC1N(C)c1ncnc2[nH]ccc12
• InChI: InChI=1S/C20H28N6O3/c1-13-4-8-26(20(29)25-9-5-14(6-10-25)19(27)28)11-16(13)24(2)18-15-3-7-21-17(15)22-12-23-18/h3,7,12-14,16H,4-6,8-11H2,1-2H3,(H,27,28)(H,21,22,23)
• InChIKey: NFMNIPDLGJMNDJ-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 105.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid (CID 22282931) is 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid is CC1CCN(C(=O)N2CCC(C(=O)O)CC2)CC1N(C)c1ncnc2[nH]ccc12.

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

The InChIKey is NFMNIPDLGJMNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-13-4-8-26(20(29)25-9-5-14(6-10-25)19(27)28)11-16(13)24(2)18-15-3-7-21-17(15)22-12-23-18/h3,7,12-14,16H,4-6,8-11H2,1-2H3,(H,27,28)(H,21,22,23).

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

1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22282931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).