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

C27H31ClF3N5O2 — CID 145263868

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

7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol (PubChem CID 145263868) has the molecular formula C27H31ClF3N5O2 and a molecular weight of 550.03 g/mol. Its IUPAC name is 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol.

Molecular Properties

• Compound Name: 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol
• PubChem CID: 145263868
• Molecular Formula: C27H31ClF3N5O2
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.21
• IUPAC Name: 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol
• SMILES: CC(C)(O)O.FC(F)(F)CNc1ccc2ccc(CCC3CCC(n4ccc5c(Cl)ncnc54)C3)cc2n1
• InChI: InChI=1S/C24H23ClF3N5.C3H8O2/c25-22-19-9-10-33(23(19)31-14-30-22)18-7-4-15(11-18)1-2-16-3-5-17-6-8-21(32-20(17)12-16)29-13-24(26,27)28;1-3(2,4)5/h3,5-6,8-10,12,14-15,18H,1-2,4,7,11,13H2,(H,29,32);4-5H,1-2H3
• InChIKey: YGPVGCSNPXEMKF-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 96.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	6.29
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-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol?

The IUPAC name of 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol (CID 145263868) is 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-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-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol?

The canonical SMILES for 7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol is CC(C)(O)O.FC(F)(F)CNc1ccc2ccc(CCC3CCC(n4ccc5c(Cl)ncnc54)C3)cc2n1.

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

The InChIKey is YGPVGCSNPXEMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5.C3H8O2/c25-22-19-9-10-33(23(19)31-14-30-22)18-7-4-15(11-18)1-2-16-3-5-17-6-8-21(32-20(17)12-16)29-13-24(26,27)28;1-3(2,4)5/h3,5-6,8-10,12,14-15,18H,1-2,4,7,11,13H2,(H,29,32);4-5H,1-2H3.

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

7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol has a molecular weight of 550.03 g/mol, XLogP of 6.29, 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-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol is sourced from PubChem (CID 145263868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).