7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

C26H38N8O3 — CID 175223981

About 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine

7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (PubChem CID 175223981) has the molecular formula C26H38N8O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• PubChem CID: 175223981
• Molecular Formula: C26H38N8O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.31
• IUPAC Name: 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine
• SMILES: CNC.C[C@@H]1CN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CCN1CCO
• InChI: InChI=1S/C24H31N7O3.C2H7N/c1-16-15-30(9-8-29(16)10-11-32)19-6-7-21(25-14-19)27-24-26-13-17-12-20(23(33)34)31(22(17)28-24)18-4-2-3-5-18;1-3-2/h6-7,12-14,16,18,32H,2-5,8-11,15H2,1H3,(H,33,34)(H,25,26,27,28);3H,1-2H3/t16-;/m1./s1
• InChIKey: YJEDNMBYHDFDGH-PKLMIRHRSA-N
• XLogP: 2.72
• TPSA: 131.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The IUPAC name of 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine (CID 175223981) is 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine.

What is the SMILES notation for 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The canonical SMILES for 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is CNC.C[C@@H]1CN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CCN1CCO.

What is the InChIKey of 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

The InChIKey is YJEDNMBYHDFDGH-PKLMIRHRSA-N. The full InChI is InChI=1S/C24H31N7O3.C2H7N/c1-16-15-30(9-8-29(16)10-11-32)19-6-7-21(25-14-19)27-24-26-13-17-12-20(23(33)34)31(22(17)28-24)18-4-2-3-5-18;1-3-2/h6-7,12-14,16,18,32H,2-5,8-11,15H2,1H3,(H,33,34)(H,25,26,27,28);3H,1-2H3/t16-;/m1./s1.

What are the key properties of 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine?

7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine has a molecular weight of 510.64 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[(3R)-4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;N-methylmethanamine is sourced from PubChem (CID 175223981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).