4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine

C21H22FN5O2 — CID 135150529

IUPAC4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine
SMILESCOc1ccc(OC2CCN(c3ncnc(-c4ccc(F)nc4)c3C)CC2)cn1
InChIInChI=1S/C21H22FN5O2/c1-14-20(15-3-5-18(22)23-11-15)25-13-26-21(14)27-9-7-16(8-10-27)29-17-4-6-19(28-2)24-12-17/h3-6,11-13,16H,7-10H2,1-2H3
InChIKeyCYNISMGYOAOVHG-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.44
Rot. Bonds5

About 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine

4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine (PubChem CID 135150529) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine
PubChem CID135150529
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine
SMILESCOc1ccc(OC2CCN(c3ncnc(-c4ccc(F)nc4)c3C)CC2)cn1
InChIInChI=1S/C21H22FN5O2/c1-14-20(15-3-5-18(22)23-11-15)25-13-26-21(14)27-9-7-16(8-10-27)29-17-4-6-19(28-2)24-12-17/h3-6,11-13,16H,7-10H2,1-2H3
InChIKeyCYNISMGYOAOVHG-UHFFFAOYSA-N
XLogP3.44
TPSA73.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine?
The IUPAC name of 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine (CID 135150529) is 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine.
What is the SMILES notation for 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine?
The canonical SMILES for 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine is COc1ccc(OC2CCN(c3ncnc(-c4ccc(F)nc4)c3C)CC2)cn1.
What is the InChIKey of 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine?
The InChIKey is CYNISMGYOAOVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-14-20(15-3-5-18(22)23-11-15)25-13-26-21(14)27-9-7-16(8-10-27)29-17-4-6-19(28-2)24-12-17/h3-6,11-13,16H,7-10H2,1-2H3.
What are the key properties of 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine?
4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine has a molecular weight of 395.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-3-pyridinyl)-6-[4-[(6-methoxy-3-pyridinyl)oxy]piperidin-1-yl]-5-methylpyrimidine is sourced from PubChem (CID 135150529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).