2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol

C27H30ClFN6O2 — CID 167150465

About 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol

2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol (PubChem CID 167150465) has the molecular formula C27H30ClFN6O2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol
• PubChem CID: 167150465
• Molecular Formula: C27H30ClFN6O2
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.21
• IUPAC Name: 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol
• SMILES: CCC1(OC(C)(C)O)CC(n2ccc3c(N)ncnc32)C=C1CCc1cc(F)c2cc(Cl)c(N)nc2c1
• InChI: InChI=1S/C27H30ClFN6O2/c1-4-27(37-26(2,3)36)13-17(35-8-7-18-23(30)32-14-33-25(18)35)11-16(27)6-5-15-9-21(29)19-12-20(28)24(31)34-22(19)10-15/h7-12,14,17,36H,4-6,13H2,1-3H3,(H2,31,34)(H2,30,32,33)
• InChIKey: QQHHPUYLUSOWIJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 125.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol?

The IUPAC name of 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol (CID 167150465) is 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol.

What is the SMILES notation for 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol?

The canonical SMILES for 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol is CCC1(OC(C)(C)O)CC(n2ccc3c(N)ncnc32)C=C1CCc1cc(F)c2cc(Cl)c(N)nc2c1.

What is the InChIKey of 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol?

The InChIKey is QQHHPUYLUSOWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O2/c1-4-27(37-26(2,3)36)13-17(35-8-7-18-23(30)32-14-33-25(18)35)11-16(27)6-5-15-9-21(29)19-12-20(28)24(31)34-22(19)10-15/h7-12,14,17,36H,4-6,13H2,1-3H3,(H2,31,34)(H2,30,32,33).

What are the key properties of 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol?

2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol has a molecular weight of 525.03 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-ethylcyclopent-2-en-1-yl]oxypropan-2-ol is sourced from PubChem (CID 167150465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).