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

C24H25FN6O2 — CID 118483189

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cn1
InChIInChI=1S/C24H25FN6O2/c1-3-33-20-7-6-17(14-28-20)21-22(15-4-5-16(13-26)19(25)12-15)29-24(30(2)23(21)32)31-10-8-18(27)9-11-31/h4-7,12,14,18H,3,8-11,27H2,1-2H3
InChIKeyXZMVBFNPAKMGEM-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.85
Rot. Bonds5

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

4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483189) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483189
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cn1
InChIInChI=1S/C24H25FN6O2/c1-3-33-20-7-6-17(14-28-20)21-22(15-4-5-16(13-26)19(25)12-15)29-24(30(2)23(21)32)31-10-8-18(27)9-11-31/h4-7,12,14,18H,3,8-11,27H2,1-2H3
InChIKeyXZMVBFNPAKMGEM-UHFFFAOYSA-N
XLogP2.85
TPSA110.06 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 ≤ 52.85
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-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483189) is 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cn1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is XZMVBFNPAKMGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-3-33-20-7-6-17(14-28-20)21-22(15-4-5-16(13-26)19(25)12-15)29-24(30(2)23(21)32)31-10-8-18(27)9-11-31/h4-7,12,14,18H,3,8-11,27H2,1-2H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 448.50 g/mol, XLogP of 2.85, 5 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-(6-ethoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).