9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

C26H30ClN5S — CID 56945176

IUPAC9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCC(C)c1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIInChI=1S/C26H30ClN5S/c1-16(2)20-9-7-17(6-5-11-32(3)4)12-22(20)30-26-28-15-18-13-24(33)29-23-14-19(27)8-10-21(23)25(18)31-26/h7-10,12,14-16H,5-6,11,13H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyCQAISHCZLHNOHE-UHFFFAOYSA-N
MW480.08 g/mol
LogP6.45
Rot. Bonds7

About 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 56945176) has the molecular formula C26H30ClN5S and a molecular weight of 480.08 g/mol. Its IUPAC name is 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID56945176
Molecular FormulaC26H30ClN5S
Molecular Weight480.08 g/mol
Exact Mass479.19
IUPAC Name9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCC(C)c1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIInChI=1S/C26H30ClN5S/c1-16(2)20-9-7-17(6-5-11-32(3)4)12-22(20)30-26-28-15-18-13-24(33)29-23-14-19(27)8-10-21(23)25(18)31-26/h7-10,12,14-16H,5-6,11,13H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeyCQAISHCZLHNOHE-UHFFFAOYSA-N
XLogP6.45
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.08
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione 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

N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
CID 44453784
9-Chloro-2-({5-[3-(Dimethylamino)propyl]-2-Methylpyridin-3-Yl}amino)-5,7-Dihydro-6h-Pyrimido[5,4-D][1]benzazepine-6-Thione
CID 46233889
9-Chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 46235770
9-Chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945172
9-Chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945271
9-Chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945274
4-(4-(2-aminopropan-2-yl)phenyl)-5-chloro-N-(4-(2-(pyrrolidin-1-yl)ethyl)phenyl)pyrimidin-2-amine
CID 9910872
4-(3-Aminophenyl)-N-(3-chlorophenyl)-2-pyrimidinamine
CID 44453733
9-Chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945277
9-Chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946800
N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine
CID 24862937
4-(4-(2-aminopropan-2-yl)phenyl)-5-chloro-N-(4-(2-(methylamino)ethyl)phenyl)pyrimidin-2-amine
CID 44431448

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 56945176) is 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CC(C)c1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2.
What is the InChIKey of 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is CQAISHCZLHNOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5S/c1-16(2)20-9-7-17(6-5-11-32(3)4)12-22(20)30-26-28-15-18-13-24(33)29-23-14-19(27)8-10-21(23)25(18)31-26/h7-10,12,14-16H,5-6,11,13H2,1-4H3,(H,29,33)(H,28,30,31).
What are the key properties of 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 480.08 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-propan-2-ylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 56945176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).