4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile

C23H25N5O — CID 122621690

IUPAC4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC(N)CC3)ncc2C#CC2(O)CCCC2)cc1
InChIInChI=1S/C23H25N5O/c24-15-17-3-5-18(6-4-17)21-19(7-12-23(29)10-1-2-11-23)16-26-22(27-21)28-13-8-20(25)9-14-28/h3-6,16,20,29H,1-2,8-11,13-14,25H2
InChIKeyDCPATEPPHROHJR-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.60
Rot. Bonds2

About 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile

4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile (PubChem CID 122621690) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile
PubChem CID122621690
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(N3CCC(N)CC3)ncc2C#CC2(O)CCCC2)cc1
InChIInChI=1S/C23H25N5O/c24-15-17-3-5-18(6-4-17)21-19(7-12-23(29)10-1-2-11-23)16-26-22(27-21)28-13-8-20(25)9-14-28/h3-6,16,20,29H,1-2,8-11,13-14,25H2
InChIKeyDCPATEPPHROHJR-UHFFFAOYSA-N
XLogP2.60
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-aminopiperidin-1-yl)-5-(3-fluoro-4-methoxyphenyl)pyrimidin-4-yl]benzonitrile
CID 122621730
4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(3-methyltriazolo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]benzonitrile
CID 118142172
4-[2-(4-aminopiperidin-1-yl)-6-methoxy-5-(2-methylindazol-5-yl)pyrimidin-4-yl]benzonitrile
CID 118142151
4-[2-(4-aminopiperidin-1-yl)-1-methyl-6-oxo-5-(6-pyrrolidin-1-yl-3-pyridinyl)pyrimidin-4-yl]benzonitrile
CID 163693180
4-[2-(4-aminopiperidin-1-yl)-5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-thiazol-4-yl]benzonitrile
CID 118633144
1-[4-(4-aminophenyl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]pyrimidin-2-yl]piperidin-4-amine
CID 174023270
4-[2-(4-aminopiperidin-1-yl)-5-[1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-6-(methylamino)pyrimidin-4-yl]benzonitrile
CID 174023276
4-[2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-5-yl]benzonitrile
CID 11348597
4-[2-(4-aminopiperidin-1-yl)-6-(3-fluoro-4-methoxyphenyl)quinazolin-4-yl]benzonitrile
CID 168865945
4-[6-(4-aminopiperidin-1-yl)-3-[4-(hydroxymethyl)phenyl]-4-methyl-5-oxopyrazin-2-yl]benzonitrile
CID 118614530
4-[6-(4-aminopiperidin-1-yl)-3-(1-methylbenzotriazol-5-yl)pyrazin-2-yl]benzonitrile
CID 121283107
4-[2-(4-aminopiperidin-1-yl)-5-(3,3-dimethylbut-1-ynyl)-6-oxo-1H-pyrimidin-4-yl]benzonitrile
CID 136991293

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile (CID 122621690) is 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2nc(N3CCC(N)CC3)ncc2C#CC2(O)CCCC2)cc1.
What is the InChIKey of 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is DCPATEPPHROHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O/c24-15-17-3-5-18(6-4-17)21-19(7-12-23(29)10-1-2-11-23)16-26-22(27-21)28-13-8-20(25)9-14-28/h3-6,16,20,29H,1-2,8-11,13-14,25H2.
What are the key properties of 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile?
4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 387.49 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminopiperidin-1-yl)-5-[2-(1-hydroxycyclopentyl)ethynyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 122621690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).