7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol

C29H36ClN5O2 — CID 145263938

About 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol

7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol (PubChem CID 145263938) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol.

Molecular Properties

• Compound Name: 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol
• PubChem CID: 145263938
• Molecular Formula: C29H36ClN5O2
• Molecular Weight: 522.09 g/mol
• Exact Mass: 521.26
• IUPAC Name: 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol
• SMILES: CC(C)(O)O.Clc1ncnc2c1ccn2C1CCC(CCc2ccc3ccc(NC4CCC4)nc3c2)C1
• InChI: InChI=1S/C26H28ClN5.C3H8O2/c27-25-22-12-13-32(26(22)29-16-28-25)21-10-7-17(14-21)4-5-18-6-8-19-9-11-24(31-23(19)15-18)30-20-2-1-3-20;1-3(2,4)5/h6,8-9,11-13,15-17,20-21H,1-5,7,10,14H2,(H,30,31);4-5H,1-2H3
• InChIKey: WDZJNQOOZBPPMV-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.09
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol?

The IUPAC name of 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol (CID 145263938) is 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol.

What is the SMILES notation for 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol?

The canonical SMILES for 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol is CC(C)(O)O.Clc1ncnc2c1ccn2C1CCC(CCc2ccc3ccc(NC4CCC4)nc3c2)C1.

What is the InChIKey of 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol?

The InChIKey is WDZJNQOOZBPPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5.C3H8O2/c27-25-22-12-13-32(26(22)29-16-28-25)21-10-7-17(14-21)4-5-18-6-8-19-9-11-24(31-23(19)15-18)30-20-2-1-3-20;1-3(2,4)5/h6,8-9,11-13,15-17,20-21H,1-5,7,10,14H2,(H,30,31);4-5H,1-2H3.

What are the key properties of 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol?

7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol has a molecular weight of 522.09 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol is sourced from PubChem (CID 145263938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).