5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile

C29H26FN7 — CID 118633012

IUPAC5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CN(Cc3ccccc3)C4)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C29H26FN7/c30-25-9-11-37(19-25)28-22(14-31)12-23(15-33-28)27-8-10-32-29(35-27)34-26-7-6-21-17-36(18-24(21)13-26)16-20-4-2-1-3-5-20/h1-8,10,12-13,15,25H,9,11,16-19H2,(H,32,34,35)/t25-/m0/s1
InChIKeyLJGVEYIJJORSGO-VWLOTQADSA-N
MW491.57 g/mol
LogP5.22
Rot. Bonds6

About 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile

5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 118633012) has the molecular formula C29H26FN7 and a molecular weight of 491.57 g/mol. Its IUPAC name is 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID118633012
Molecular FormulaC29H26FN7
Molecular Weight491.57 g/mol
Exact Mass491.22
IUPAC Name5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CN(Cc3ccccc3)C4)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C29H26FN7/c30-25-9-11-37(19-25)28-22(14-31)12-23(15-33-28)27-8-10-32-29(35-27)34-26-7-6-21-17-36(18-24(21)13-26)16-20-4-2-1-3-5-20/h1-8,10,12-13,15,25H,9,11,16-19H2,(H,32,34,35)/t25-/m0/s1
InChIKeyLJGVEYIJJORSGO-VWLOTQADSA-N
XLogP5.22
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile (CID 118633012) is 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CN(Cc3ccccc3)C4)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is LJGVEYIJJORSGO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H26FN7/c30-25-9-11-37(19-25)28-22(14-31)12-23(15-33-28)27-8-10-32-29(35-27)34-26-7-6-21-17-36(18-24(21)13-26)16-20-4-2-1-3-5-20/h1-8,10,12-13,15,25H,9,11,16-19H2,(H,32,34,35)/t25-/m0/s1.
What are the key properties of 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 491.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-benzyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118633012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).