5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile

C23H23FN6O2 — CID 134508067

IUPAC5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
SMILESCOc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1-c1cccc(F)c1
InChIInChI=1S/C23H23FN6O2/c1-31-22-19(16-3-2-4-17(24)9-16)13-28-23(30-22)29-18-10-21(20(11-25)27-12-18)32-14-15-5-7-26-8-6-15/h2-4,9-10,12-13,15,26H,5-8,14H2,1H3,(H,28,29,30)
InChIKeyVDOUDSSEYPDZFW-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.68
Rot. Bonds7

About 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile

5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile (PubChem CID 134508067) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
PubChem CID134508067
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile
SMILESCOc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1-c1cccc(F)c1
InChIInChI=1S/C23H23FN6O2/c1-31-22-19(16-3-2-4-17(24)9-16)13-28-23(30-22)29-18-10-21(20(11-25)27-12-18)32-14-15-5-7-26-8-6-15/h2-4,9-10,12-13,15,26H,5-8,14H2,1H3,(H,28,29,30)
InChIKeyVDOUDSSEYPDZFW-UHFFFAOYSA-N
XLogP3.68
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The IUPAC name of 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile (CID 134508067) is 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The canonical SMILES for 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile is COc1nc(Nc2cnc(C#N)c(OCC3CCNCC3)c2)ncc1-c1cccc(F)c1.
What is the InChIKey of 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
The InChIKey is VDOUDSSEYPDZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-31-22-19(16-3-2-4-17(24)9-16)13-28-23(30-22)29-18-10-21(20(11-25)27-12-18)32-14-15-5-7-26-8-6-15/h2-4,9-10,12-13,15,26H,5-8,14H2,1H3,(H,28,29,30).
What are the key properties of 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile?
5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile has a molecular weight of 434.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-fluorophenyl)-4-methoxypyrimidin-2-yl]amino]-3-(piperidin-4-ylmethoxy)pyridine-2-carbonitrile is sourced from PubChem (CID 134508067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).