3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile

C24H19ClN4O2 — CID 89460864

IUPAC3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
SMILESCCc1[nH]c2nc(Oc3cccc(C#N)c3)nc(/C=C\c3cccc(OC)c3)c2c1Cl
InChIInChI=1S/C24H19ClN4O2/c1-3-19-22(25)21-20(11-10-15-6-4-8-17(12-15)30-2)28-24(29-23(21)27-19)31-18-9-5-7-16(13-18)14-26/h4-13H,3H2,1-2H3,(H,27,28,29)/b11-10-
InChIKeyWJANRHBGCVAKTG-KHPPLWFESA-N
MW430.90 g/mol
LogP6.02
Rot. Bonds6

About 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile

3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile (PubChem CID 89460864) has the molecular formula C24H19ClN4O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile.

Molecular Properties

Compound Name3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
PubChem CID89460864
Molecular FormulaC24H19ClN4O2
Molecular Weight430.90 g/mol
Exact Mass430.12
IUPAC Name3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
SMILESCCc1[nH]c2nc(Oc3cccc(C#N)c3)nc(/C=C\c3cccc(OC)c3)c2c1Cl
InChIInChI=1S/C24H19ClN4O2/c1-3-19-22(25)21-20(11-10-15-6-4-8-17(12-15)30-2)28-24(29-23(21)27-19)31-18-9-5-7-16(13-18)14-26/h4-13H,3H2,1-2H3,(H,27,28,29)/b11-10-
InChIKeyWJANRHBGCVAKTG-KHPPLWFESA-N
XLogP6.02
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.90
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[1,1-bis(hydroxyamino)ethyl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
CID 89460896
5-[(5-chloro-6-ethyl-4-pyrimidin-5-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)oxy]pyridine-3-carbonitrile
CID 126562613
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[[5-chloro-6-[1-[1-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]ethyl]-4-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile
CID 126563662
5-(ethylamino)-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200321
3-(3-methoxyphenyl)benzonitrile
CID 4189594
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-methoxybenzonitrile;thiadiaziridine 1,1-dioxide
CID 174965315
5-[3-[(E)-2-(3-methoxyphenyl)ethenyl]phenyl]-2H-triazole-4-carbonitrile
CID 122477715
5-(2-methoxyethylamino)-2-[2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750508
1-[(E)-but-1-enyl]-3-methoxybenzene
CID 5382989
3,5-dichloro-6-[(E)-2-(3-methoxyphenyl)ethenyl]-1H-pyridin-2-one
CID 141221396

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?
The IUPAC name of 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile (CID 89460864) is 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile.
What is the SMILES notation for 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?
The canonical SMILES for 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile is CCc1[nH]c2nc(Oc3cccc(C#N)c3)nc(/C=C\c3cccc(OC)c3)c2c1Cl.
What is the InChIKey of 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?
The InChIKey is WJANRHBGCVAKTG-KHPPLWFESA-N. The full InChI is InChI=1S/C24H19ClN4O2/c1-3-19-22(25)21-20(11-10-15-6-4-8-17(12-15)30-2)28-24(29-23(21)27-19)31-18-9-5-7-16(13-18)14-26/h4-13H,3H2,1-2H3,(H,27,28,29)/b11-10-.
What are the key properties of 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile?
3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile has a molecular weight of 430.90 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-ethyl-4-[(Z)-2-(3-methoxyphenyl)ethenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]oxy]benzonitrile is sourced from PubChem (CID 89460864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).