2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile

C24H25FN6O2 — CID 118483121

IUPAC2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)nc3)c(=O)n2C)CC1
InChIInChI=1S/C24H25FN6O2/c1-27-18-8-10-31(11-9-18)24-29-22(15-4-5-16(13-26)19(25)12-15)21(23(32)30(24)2)17-6-7-20(33-3)28-14-17/h4-7,12,14,18,27H,8-11H2,1-3H3
InChIKeyURESOWYIPHOTJS-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.72
Rot. Bonds5

About 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile

2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile (PubChem CID 118483121) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
PubChem CID118483121
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)nc3)c(=O)n2C)CC1
InChIInChI=1S/C24H25FN6O2/c1-27-18-8-10-31(11-9-18)24-29-22(15-4-5-16(13-26)19(25)12-15)21(23(32)30(24)2)17-6-7-20(33-3)28-14-17/h4-7,12,14,18,27H,8-11H2,1-3H3
InChIKeyURESOWYIPHOTJS-UHFFFAOYSA-N
XLogP2.72
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile (CID 118483121) is 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile is CNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(OC)nc3)c(=O)n2C)CC1.
What is the InChIKey of 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
The InChIKey is URESOWYIPHOTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-27-18-8-10-31(11-9-18)24-29-22(15-4-5-16(13-26)19(25)12-15)21(23(32)30(24)2)17-6-7-20(33-3)28-14-17/h4-7,12,14,18,27H,8-11H2,1-3H3.
What are the key properties of 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile?
2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile has a molecular weight of 448.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-(6-methoxy-3-pyridinyl)-1-methyl-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118483121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).