4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile

C23H23FN6 — CID 133321580

IUPAC4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
SMILESCc1nc(-c2cccnc2)nc(NC2CCCN(c3ccc(C#N)cc3F)C2)c1C
InChIInChI=1S/C23H23FN6/c1-15-16(2)27-23(18-5-3-9-26-13-18)29-22(15)28-19-6-4-10-30(14-19)21-8-7-17(12-25)11-20(21)24/h3,5,7-9,11,13,19H,4,6,10,14H2,1-2H3,(H,27,28,29)
InChIKeyZDMFDKXOZCQUAU-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.25
Rot. Bonds4

About 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile

4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 133321580) has the molecular formula C23H23FN6 and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
PubChem CID133321580
Molecular FormulaC23H23FN6
Molecular Weight402.48 g/mol
Exact Mass402.20
IUPAC Name4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
SMILESCc1nc(-c2cccnc2)nc(NC2CCCN(c3ccc(C#N)cc3F)C2)c1C
InChIInChI=1S/C23H23FN6/c1-15-16(2)27-23(18-5-3-9-26-13-18)29-22(15)28-19-6-4-10-30(14-19)21-8-7-17(12-25)11-20(21)24/h3,5,7-9,11,13,19H,4,6,10,14H2,1-2H3,(H,27,28,29)
InChIKeyZDMFDKXOZCQUAU-UHFFFAOYSA-N
XLogP4.25
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile with MolForge

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Related Compounds

3-fluoro-4-[3-(pyrazin-2-ylamino)piperidin-1-yl]benzonitrile
CID 133296356
5,6-dimethyl-N-[(3R)-1-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-2-pyridin-3-ylpyrimidin-4-amine
CID 96517293
N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]methanesulfonamide
CID 133296952
5-N-[1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-2-N,2-N,6-trimethylpyridine-2,5-dicarboxamide
CID 86904355
3-fluoro-4-[3-[[5-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]benzonitrile
CID 133296323
6-[[1-(2-fluorophenyl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 133411893
4-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060070
N-[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 133358055
N-(1,1-dioxothian-4-yl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 167967042
N-[(3S)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]-1H-pyrrole-2-carboxamide
CID 95239326
4-[3-[(7-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile
CID 133296348
ethyl N-[(3R)-1-(4-cyano-2-fluorophenyl)piperidin-3-yl]carbamate
CID 95306784

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile (CID 133321580) is 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile is Cc1nc(-c2cccnc2)nc(NC2CCCN(c3ccc(C#N)cc3F)C2)c1C.
What is the InChIKey of 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is ZDMFDKXOZCQUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6/c1-15-16(2)27-23(18-5-3-9-26-13-18)29-22(15)28-19-6-4-10-30(14-19)21-8-7-17(12-25)11-20(21)24/h3,5,7-9,11,13,19H,4,6,10,14H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile?
4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 402.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]piperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 133321580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).