7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane

C21H29ClFN5O — CID 169229135

About 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane

7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane (PubChem CID 169229135) has the molecular formula C21H29ClFN5O and a molecular weight of 421.95 g/mol. Its IUPAC name is 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane.

Molecular Properties

• Compound Name: 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane
• PubChem CID: 169229135
• Molecular Formula: C21H29ClFN5O
• Molecular Weight: 421.95 g/mol
• Exact Mass: 421.20
• IUPAC Name: 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane
• SMILES: CC.CCC1(COc2nc(N3CC4CCC(C3)N4)c3cnc(Cl)c(F)c3n2)CC1
• InChI: InChI=1S/C19H23ClFN5O.C2H6/c1-2-19(5-6-19)10-27-18-24-15-13(7-22-16(20)14(15)21)17(25-18)26-8-11-3-4-12(9-26)23-11;1-2/h7,11-12,23H,2-6,8-10H2,1H3;1-2H3
• InChIKey: GNRUOACWZKIBCN-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.95
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane?

The IUPAC name of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane (CID 169229135) is 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane.

What is the SMILES notation for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane?

The canonical SMILES for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane is CC.CCC1(COc2nc(N3CC4CCC(C3)N4)c3cnc(Cl)c(F)c3n2)CC1.

What is the InChIKey of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane?

The InChIKey is GNRUOACWZKIBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O.C2H6/c1-2-19(5-6-19)10-27-18-24-15-13(7-22-16(20)14(15)21)17(25-18)26-8-11-3-4-12(9-26)23-11;1-2/h7,11-12,23H,2-6,8-10H2,1H3;1-2H3.

What are the key properties of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane?

7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane has a molecular weight of 421.95 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(1-ethylcyclopropyl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine;ethane is sourced from PubChem (CID 169229135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).