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

C29H28FN7 — CID 90369675

IUPAC5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CN(CC3=CCCC=C3)C4)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C29H28FN7/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/h2,4-8,10,12-13,15,25H,1,3,9,11,16-19H2,(H,32,34,35)/t25-/m0/s1
InChIKeyWBQAGNKJTKDWDS-VWLOTQADSA-N
MW493.59 g/mol
LogP5.29
Rot. Bonds6

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

5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 90369675) has the molecular formula C29H28FN7 and a molecular weight of 493.59 g/mol. Its IUPAC name is 5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID90369675
Molecular FormulaC29H28FN7
Molecular Weight493.59 g/mol
Exact Mass493.24
IUPAC Name5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc4c(c3)CN(CC3=CCCC=C3)C4)n2)cnc1N1CC[C@H](F)C1
InChIInChI=1S/C29H28FN7/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/h2,4-8,10,12-13,15,25H,1,3,9,11,16-19H2,(H,32,34,35)/t25-/m0/s1
InChIKeyWBQAGNKJTKDWDS-VWLOTQADSA-N
XLogP5.29
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-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-(cyclohexa-1,5-dien-1-ylmethyl)-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-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile (CID 90369675) is 5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-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-(cyclohexa-1,5-dien-1-ylmethyl)-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-(cyclohexa-1,5-dien-1-ylmethyl)-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(CC3=CCCC=C3)C4)n2)cnc1N1CC[C@H](F)C1.
What is the InChIKey of 5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is WBQAGNKJTKDWDS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28FN7/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/h2,4-8,10,12-13,15,25H,1,3,9,11,16-19H2,(H,32,34,35)/t25-/m0/s1.
What are the key properties of 5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile?
5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 493.59 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[2-(cyclohexa-1,5-dien-1-ylmethyl)-1,3-dihydroisoindol-5-yl]amino]pyrimidin-4-yl]-2-[(3S)-3-fluoropyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 90369675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).