4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C23H22F2N6O2 — CID 118489133

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ncc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C23H22F2N6O2/c1-30-22(32)19(15-10-18(25)21(33-2)28-12-15)20(13-3-4-14(11-26)17(24)9-13)29-23(30)31-7-5-16(27)6-8-31/h3-4,9-10,12,16H,5-8,27H2,1-2H3
InChIKeyOFRHYLOQVVXFHG-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.60
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118489133) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118489133
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOc1ncc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIInChI=1S/C23H22F2N6O2/c1-30-22(32)19(15-10-18(25)21(33-2)28-12-15)20(13-3-4-14(11-26)17(24)9-13)29-23(30)31-7-5-16(27)6-8-31/h3-4,9-10,12,16H,5-8,27H2,1-2H3
InChIKeyOFRHYLOQVVXFHG-UHFFFAOYSA-N
XLogP2.60
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118489133) is 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is COc1ncc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is OFRHYLOQVVXFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-30-22(32)19(15-10-18(25)21(33-2)28-12-15)20(13-3-4-14(11-26)17(24)9-13)29-23(30)31-7-5-16(27)6-8-31/h3-4,9-10,12,16H,5-8,27H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 452.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(5-fluoro-6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118489133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).