4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile

C24H23FN4 — CID 149410243

IUPAC4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cnc(CCC3(F)CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H23FN4/c1-17-2-6-19(7-3-17)21-15-28-22(10-11-24(25)12-13-27-16-24)29-23(21)20-8-4-18(14-26)5-9-20/h2-9,15,27H,10-13,16H2,1H3
InChIKeyYRCJTVMOUKMMTA-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.62
Rot. Bonds5

About 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile

4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile (PubChem CID 149410243) has the molecular formula C24H23FN4 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
PubChem CID149410243
Molecular FormulaC24H23FN4
Molecular Weight386.47 g/mol
Exact Mass386.19
IUPAC Name4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile
SMILESCc1ccc(-c2cnc(CCC3(F)CCNC3)nc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H23FN4/c1-17-2-6-19(7-3-17)21-15-28-22(10-11-24(25)12-13-27-16-24)29-23(21)20-8-4-18(14-26)5-9-20/h2-9,15,27H,10-13,16H2,1H3
InChIKeyYRCJTVMOUKMMTA-UHFFFAOYSA-N
XLogP4.62
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-methylphenyl)-2-(piperidin-4-ylmethyl)pyrimidin-4-yl]benzonitrile
CID 147805770
4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile
CID 145029357
4-[5-(4-methylphenyl)-2-[[(3S)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]benzonitrile
CID 118152103
4-[5-(2-cyclopropylethoxy)-1-[(3-fluoropyrrolidin-3-yl)methyl]-2-methyl-3H-pyrazolo[4,3-b]pyridin-6-yl]benzonitrile
CID 167185518
4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073
4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile
CID 167185315
4-(2-amino-5-methylpyrimidin-4-yl)benzonitrile
CID 68627082
4-[5-amino-6-methoxy-3-(4-methylphenyl)pyrazin-2-yl]benzonitrile
CID 144996685
4-amino-2-[2-(4-methylphenoxy)ethyl]pyrimidine-5-carbonitrile
CID 82168391
3-fluoro-3-[(2-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 83823068
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile
CID 135172166

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile (CID 149410243) is 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile is Cc1ccc(-c2cnc(CCC3(F)CCNC3)nc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile?
The InChIKey is YRCJTVMOUKMMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4/c1-17-2-6-19(7-3-17)21-15-28-22(10-11-24(25)12-13-27-16-24)29-23(21)20-8-4-18(14-26)5-9-20/h2-9,15,27H,10-13,16H2,1H3.
What are the key properties of 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile?
4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile has a molecular weight of 386.47 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-fluoropyrrolidin-3-yl)ethyl]-5-(4-methylphenyl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 149410243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).