7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine

C24H29Cl2N7O2S — CID 118272871

About 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine

7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine (PubChem CID 118272871) has the molecular formula C24H29Cl2N7O2S and a molecular weight of 550.52 g/mol. Its IUPAC name is 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine.

Molecular Properties

• Compound Name: 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine
• PubChem CID: 118272871
• Molecular Formula: C24H29Cl2N7O2S
• Molecular Weight: 550.52 g/mol
• Exact Mass: 549.15
• IUPAC Name: 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine
• SMILES: CCN1CCN(CC)c2cc(Nc3ncc(Cl)c(Nc4ccccc4CNS(=O)O)n3)c(Cl)cc2C1
• InChI: InChI=1S/C24H29Cl2N7O2S/c1-3-32-9-10-33(4-2)22-12-21(18(25)11-17(22)15-32)30-24-27-14-19(26)23(31-24)29-20-8-6-5-7-16(20)13-28-36(34)35/h5-8,11-12,14,28H,3-4,9-10,13,15H2,1-2H3,(H,34,35)(H2,27,29,30,31)
• InChIKey: TXLXHQKLLJWIPN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 105.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine?

The IUPAC name of 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine (CID 118272871) is 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine.

What is the SMILES notation for 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine?

The canonical SMILES for 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine is CCN1CCN(CC)c2cc(Nc3ncc(Cl)c(Nc4ccccc4CNS(=O)O)n3)c(Cl)cc2C1.

What is the InChIKey of 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine?

The InChIKey is TXLXHQKLLJWIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N7O2S/c1-3-32-9-10-33(4-2)22-12-21(18(25)11-17(22)15-32)30-24-27-14-19(26)23(31-24)29-20-8-6-5-7-16(20)13-28-36(34)35/h5-8,11-12,14,28H,3-4,9-10,13,15H2,1-2H3,(H,34,35)(H2,27,29,30,31).

What are the key properties of 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine?

7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine has a molecular weight of 550.52 g/mol, XLogP of 5.16, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-[[5-chloro-4-[2-[(sulfinoamino)methyl]anilino]pyrimidin-2-yl]amino]-1,4-diethyl-3,5-dihydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 118272871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).