4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile

C26H23ClN6O2 — CID 154699347

IUPAC4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(C(=O)CCl)CC2
InChIInChI=1S/C26H23ClN6O2/c1-16-11-19(15-29)12-17(2)24(16)35-25-21-7-9-33(23(34)13-27)10-8-22(21)31-26(32-25)30-20-5-3-18(14-28)4-6-20/h3-6,11-12H,7-10,13H2,1-2H3,(H,30,31,32)
InChIKeyPOZXNIQQBNTDHC-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.54
Rot. Bonds5

About 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile

4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 154699347) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
PubChem CID154699347
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(C(=O)CCl)CC2
InChIInChI=1S/C26H23ClN6O2/c1-16-11-19(15-29)12-17(2)24(16)35-25-21-7-9-33(23(34)13-27)10-8-22(21)31-26(32-25)30-20-5-3-18(14-28)4-6-20/h3-6,11-12H,7-10,13H2,1-2H3,(H,30,31,32)
InChIKeyPOZXNIQQBNTDHC-UHFFFAOYSA-N
XLogP4.54
TPSA114.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile 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

4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide
CID 165369249
4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699383
4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699365
4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 175331762
[1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate
CID 175331765
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 175827194
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 175827189
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
2-[2-(2-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]pyrrolidine-1-carboxylic acid
CID 175827188
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 164619652
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984

Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 154699347) is 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(C(=O)CCl)CC2.
What is the InChIKey of 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is POZXNIQQBNTDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c1-16-11-19(15-29)12-17(2)24(16)35-25-21-7-9-33(23(34)13-27)10-8-22(21)31-26(32-25)30-20-5-3-18(14-28)4-6-20/h3-6,11-12H,7-10,13H2,1-2H3,(H,30,31,32).
What are the key properties of 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile?
4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 486.96 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 154699347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).