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

C23H23ClFN5S — CID 56945272

IUPAC9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1F
InChIInChI=1S/C23H23ClFN5S/c1-30(2)9-3-4-14-10-17(6-8-19(14)25)27-23-26-13-15-11-21(31)28-20-12-16(24)5-7-18(20)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyNYYQMOVTQNHDLM-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.47
Rot. Bonds6

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

9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 56945272) has the molecular formula C23H23ClFN5S and a molecular weight of 455.99 g/mol. Its IUPAC name is 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID56945272
Molecular FormulaC23H23ClFN5S
Molecular Weight455.99 g/mol
Exact Mass455.13
IUPAC Name9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1F
InChIInChI=1S/C23H23ClFN5S/c1-30(2)9-3-4-14-10-17(6-8-19(14)25)27-23-26-13-15-11-21(31)28-20-12-16(24)5-7-18(20)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,28,31)(H,26,27,29)
InChIKeyNYYQMOVTQNHDLM-UHFFFAOYSA-N
XLogP5.47
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
N-[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 13225519
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
4-(3-chloro-4-fluorophenyl)-5-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-amine
CID 66576708
N1-(4-(3-chloro-4-fluorophenyl)-5-methylpyrimidin-2-yl)-N4-methyl-N4-(1-methylpiperidin-4-yl)benzene-1,4-diamine
CID 66576946

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 56945272) is 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1F.
What is the InChIKey of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is NYYQMOVTQNHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5S/c1-30(2)9-3-4-14-10-17(6-8-19(14)25)27-23-26-13-15-11-21(31)28-20-12-16(24)5-7-18(20)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,28,31)(H,26,27,29).
What are the key properties of 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 455.99 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[3-[3-(dimethylamino)propyl]-4-fluoroanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 56945272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).