4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile

C23H22FN5O — CID 122621730

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2cnc(N3CCC(N)CC3)nc2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C23H22FN5O/c1-30-21-7-6-17(12-20(21)24)19-14-27-23(29-10-8-18(26)9-11-29)28-22(19)16-4-2-15(13-25)3-5-16/h2-7,12,14,18H,8-11,26H2,1H3
InChIKeySNAAPCORVMHCHT-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.76
Rot. Bonds4

About 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 122621730) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
PubChem CID122621730
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
SMILESCOc1ccc(-c2cnc(N3CCC(N)CC3)nc2-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C23H22FN5O/c1-30-21-7-6-17(12-20(21)24)19-14-27-23(29-10-8-18(26)9-11-29)28-22(19)16-4-2-15(13-25)3-5-16/h2-7,12,14,18H,8-11,26H2,1H3
InChIKeySNAAPCORVMHCHT-UHFFFAOYSA-N
XLogP3.76
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile (CID 122621730) is 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile is COc1ccc(-c2cnc(N3CCC(N)CC3)nc2-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is SNAAPCORVMHCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-30-21-7-6-17(12-20(21)24)19-14-27-23(29-10-8-18(26)9-11-29)28-22(19)16-4-2-15(13-25)3-5-16/h2-7,12,14,18H,8-11,26H2,1H3.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 403.46 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 122621730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).