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

C22H23ClN6S — CID 46235770

IUPAC9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C22H23ClN6S/c1-29(2)7-3-4-14-8-17(13-24-11-14)26-22-25-12-15-9-20(30)27-19-10-16(23)5-6-18(19)21(15)28-22/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyAAVMTXYKUJWQBU-UHFFFAOYSA-N
MW438.99 g/mol
LogP4.73
Rot. Bonds6

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

9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 46235770) has the molecular formula C22H23ClN6S and a molecular weight of 438.99 g/mol. Its IUPAC name is 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID46235770
Molecular FormulaC22H23ClN6S
Molecular Weight438.99 g/mol
Exact Mass438.14
IUPAC Name9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C22H23ClN6S/c1-29(2)7-3-4-14-8-17(13-24-11-14)26-22-25-12-15-9-20(30)27-19-10-16(23)5-6-18(19)21(15)28-22/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyAAVMTXYKUJWQBU-UHFFFAOYSA-N
XLogP4.73
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.99
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Mln0905
CID 46235922
N1-(7-chloroquinolin-4-yl)-N3-(6-methyl-2-(piperidin-1-yl)pyrimidin-4-yl)propane-1,3-diamine
CID 70684938
Pyrazine-Pyridine Biheteroaryl 40
CID 5330369
Pyrazine-Pyridine Biheteroaryl 41
CID 5330389
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
N~1~-(4-{2-[(3-Chlorophenyl)amino]pyrimidin-4-Yl}pyridin-2-Yl)ethane-1,2-Diamine
CID 21948240
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
9-Chloro-6-(4-methyl-piperazin-1-yl)-11H-benzo[e]pyrido[3,2-b][1,4]diazepine
CID 15654855
N2-(3-chlorophenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 20826932

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 46235770) is 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1.
What is the InChIKey of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is AAVMTXYKUJWQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6S/c1-29(2)7-3-4-14-8-17(13-24-11-14)26-22-25-12-15-9-20(30)27-19-10-16(23)5-6-18(19)21(15)28-22/h5-6,8,10-13H,3-4,7,9H2,1-2H3,(H,27,30)(H,25,26,28).
What are the key properties of 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 438.99 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 46235770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).