4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

C25H24N6 — CID 11509753

IUPAC4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCCc1cc(CCC#N)ccc1N1CCc2c(C)nc(Nc3ccc(C#N)cc3)nc21
InChIInChI=1S/C25H24N6/c1-3-20-15-18(5-4-13-26)8-11-23(20)31-14-12-22-17(2)28-25(30-24(22)31)29-21-9-6-19(16-27)7-10-21/h6-11,15H,3-5,12,14H2,1-2H3,(H,28,29,30)
InChIKeyNVDPSBONGRTBCW-UHFFFAOYSA-N
MW408.51 g/mol
LogP5.11
Rot. Bonds6

About 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile

4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 11509753) has the molecular formula C25H24N6 and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
PubChem CID11509753
Molecular FormulaC25H24N6
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
SMILESCCc1cc(CCC#N)ccc1N1CCc2c(C)nc(Nc3ccc(C#N)cc3)nc21
InChIInChI=1S/C25H24N6/c1-3-20-15-18(5-4-13-26)8-11-23(20)31-14-12-22-17(2)28-25(30-24(22)31)29-21-9-6-19(16-27)7-10-21/h6-11,15H,3-5,12,14H2,1-2H3,(H,28,29,30)
InChIKeyNVDPSBONGRTBCW-UHFFFAOYSA-N
XLogP5.11
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile (CID 11509753) is 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is CCc1cc(CCC#N)ccc1N1CCc2c(C)nc(Nc3ccc(C#N)cc3)nc21.
What is the InChIKey of 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NVDPSBONGRTBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6/c1-3-20-15-18(5-4-13-26)8-11-23(20)31-14-12-22-17(2)28-25(30-24(22)31)29-21-9-6-19(16-27)7-10-21/h6-11,15H,3-5,12,14H2,1-2H3,(H,28,29,30).
What are the key properties of 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile?
4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 408.51 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-(2-cyanoethyl)-2-ethylphenyl]-4-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11509753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).