2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

C31H44N8O3 — CID 175224021

About 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (PubChem CID 175224021) has the molecular formula C31H44N8O3 and a molecular weight of 576.75 g/mol. Its IUPAC name is 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• PubChem CID: 175224021
• Molecular Formula: C31H44N8O3
• Molecular Weight: 576.75 g/mol
• Exact Mass: 576.35
• IUPAC Name: 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• SMILES: CNC.O=C(O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CC5CCCCC5)CC4)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C29H37N7O3.C2H7N/c37-26(16-20-6-2-1-3-7-20)35-14-12-34(13-15-35)23-10-11-25(30-19-23)32-29-31-18-21-17-24(28(38)39)36(27(21)33-29)22-8-4-5-9-22;1-3-2/h10-11,17-20,22H,1-9,12-16H2,(H,38,39)(H,30,31,32,33);3H,1-2H3
• InChIKey: IJQFPHMMNHGRQK-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 128.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.75
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The IUPAC name of 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (CID 175224021) is 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

What is the SMILES notation for 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The canonical SMILES for 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is CNC.O=C(O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CC5CCCCC5)CC4)cn3)nc2n1C1CCCC1.

What is the InChIKey of 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The InChIKey is IJQFPHMMNHGRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3.C2H7N/c37-26(16-20-6-2-1-3-7-20)35-14-12-34(13-15-35)23-10-11-25(30-19-23)32-29-31-18-21-17-24(28(38)39)36(27(21)33-29)22-8-4-5-9-22;1-3-2/h10-11,17-20,22H,1-9,12-16H2,(H,38,39)(H,30,31,32,33);3H,1-2H3.

What are the key properties of 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine has a molecular weight of 576.75 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(2-cyclohexylacetyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 175224021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).