1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C22H19N5OS — CID 24669493

IUPAC1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCn1ncc2c(SCC(=O)N3c4ccccc4CCc4ccccc43)ncnc21
InChIInChI=1S/C22H19N5OS/c1-26-21-17(12-25-26)22(24-14-23-21)29-13-20(28)27-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)27/h2-9,12,14H,10-11,13H2,1H3
InChIKeyQNWNDYFMYXKCTF-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.92
Rot. Bonds3

About 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 24669493) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID24669493
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCn1ncc2c(SCC(=O)N3c4ccccc4CCc4ccccc43)ncnc21
InChIInChI=1S/C22H19N5OS/c1-26-21-17(12-25-26)22(24-14-23-21)29-13-20(28)27-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)27/h2-9,12,14H,10-11,13H2,1H3
InChIKeyQNWNDYFMYXKCTF-UHFFFAOYSA-N
XLogP3.92
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 24669493) is 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is Cn1ncc2c(SCC(=O)N3c4ccccc4CCc4ccccc43)ncnc21.
What is the InChIKey of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is QNWNDYFMYXKCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-26-21-17(12-25-26)22(24-14-23-21)29-13-20(28)27-18-8-4-2-6-15(18)10-11-16-7-3-5-9-19(16)27/h2-9,12,14H,10-11,13H2,1H3.
What are the key properties of 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 401.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 24669493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).