(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

IUPAC(1-methylcyclopropyl) 9-[6-[(2-chloro-3-pyridinyl)amino]-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3cccnc3Cl)c2F)CC1
InChIInChI=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)
InChIKeyZVFCURJQEVIHRN-UHFFFAOYSA-N
MW463.90 g/mol
LogP3.42
Rot. Bonds5

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 CID88567661
Molecular FormulaC21H23ClFN5O4
Molecular Weight463.90 g/mol
Exact Mass463.14
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
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3cccnc3Cl)c2F)CC1
InChIInChI=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)
InChIKeyZVFCURJQEVIHRN-UHFFFAOYSA-N
XLogP3.42
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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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).