(1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C21H23ClFN5O4 — CID 88567661

About (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88567661) has the molecular formula C21H23ClFN5O4 and a molecular weight of 463.90 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 88567661
• Molecular Formula: C21H23ClFN5O4
• Molecular Weight: 463.90 g/mol
• Exact Mass: 463.14
• IUPAC Name: (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3cccnc3Cl)c2F)CC1
• InChI: InChI=1S/C21H23ClFN5O4/c1-21(4-5-21)32-20(29)28-7-12-9-30-10-13(8-28)16(12)31-19-15(23)18(25-11-26-19)27-14-3-2-6-24-17(14)22/h2-3,6,11-13,16H,4-5,7-10H2,1H3,(H,25,26,27)
• InChIKey: ZVFCURJQEVIHRN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.90
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88567661) is (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3cccnc3Cl)c2F)CC1.

What is the InChIKey of (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is ZVFCURJQEVIHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4/c1-21(4-5-21)32-20(29)28-7-12-9-30-10-13(8-28)16(12)31-19-15(23)18(25-11-26-19)27-14-3-2-6-24-17(14)22/h2-3,6,11-13,16H,4-5,7-10H2,1H3,(H,25,26,27).

What are the key properties of (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

(1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 463.90 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88567661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).