7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C24H31N7O3 — CID 142764109

About 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 142764109) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 142764109
• Molecular Formula: C24H31N7O3
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.25
• IUPAC Name: 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
• SMILES: C[C@H](O)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1
• InChI: InChI=1S/C24H31N7O3/c1-16(32)15-29-8-10-30(11-9-29)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/h6-7,12-14,16,18,32H,2-5,8-11,15H2,1H3,(H,33,34)(H,25,26,27,28)/t16-/m0/s1
• InChIKey: KKHGOCKUGXTKFH-INIZCTEOSA-N
• XLogP: 2.89
• TPSA: 119.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 142764109) is 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is C[C@H](O)CN1CCN(c2ccc(Nc3ncc4cc(C(=O)O)n(C5CCCC5)c4n3)nc2)CC1.

What is the InChIKey of 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is KKHGOCKUGXTKFH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-16(32)15-29-8-10-30(11-9-29)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/h6-7,12-14,16,18,32H,2-5,8-11,15H2,1H3,(H,33,34)(H,25,26,27,28)/t16-/m0/s1.

What are the key properties of 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?

7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 465.56 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 142764109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).