2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol

C30H40ClN7O2S — CID 144808286

About 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol

2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol (PubChem CID 144808286) has the molecular formula C30H40ClN7O2S and a molecular weight of 598.22 g/mol. Its IUPAC name is 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol
• PubChem CID: 144808286
• Molecular Formula: C30H40ClN7O2S
• Molecular Weight: 598.22 g/mol
• Exact Mass: 597.27
• IUPAC Name: 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol
• SMILES: COc1c(Nc2ncc(Cl)c(Nc3ccccc3N(C)SC)n2)ccc2c1CCCC(N1CCN(CCO)CC1)C2
• InChI: InChI=1S/C30H40ClN7O2S/c1-36(41-3)27-10-5-4-9-25(27)33-29-24(31)20-32-30(35-29)34-26-12-11-21-19-22(7-6-8-23(21)28(26)40-2)38-15-13-37(14-16-38)17-18-39/h4-5,9-12,20,22,39H,6-8,13-19H2,1-3H3,(H2,32,33,34,35)
• InChIKey: CDMOFJCFUYVGNC-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 89.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol (CID 144808286) is 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol is COc1c(Nc2ncc(Cl)c(Nc3ccccc3N(C)SC)n2)ccc2c1CCCC(N1CCN(CCO)CC1)C2.

What is the InChIKey of 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol?

The InChIKey is CDMOFJCFUYVGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN7O2S/c1-36(41-3)27-10-5-4-9-25(27)33-29-24(31)20-32-30(35-29)34-26-12-11-21-19-22(7-6-8-23(21)28(26)40-2)38-15-13-37(14-16-38)17-18-39/h4-5,9-12,20,22,39H,6-8,13-19H2,1-3H3,(H2,32,33,34,35).

What are the key properties of 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol?

2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol has a molecular weight of 598.22 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-1-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 144808286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).