methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate

C26H25ClN4O5S — CID 59484811

About methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate

methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate (PubChem CID 59484811) has the molecular formula C26H25ClN4O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
• PubChem CID: 59484811
• Molecular Formula: C26H25ClN4O5S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.12
• IUPAC Name: methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate
• SMILES: COC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(S(=O)(=O)CC4CC4)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C26H25ClN4O5S/c1-35-26(32)17-9-10-28-24-21(11-17)25(30-15-29-24)31-18-7-8-23(22(27)12-18)36-19-3-2-4-20(13-19)37(33,34)14-16-5-6-16/h2-4,7-8,11-13,15-16H,5-6,9-10,14H2,1H3,(H2,28,29,30,31)
• InChIKey: RGFLVJGJJZWOGR-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?

The IUPAC name of methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate (CID 59484811) is methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate.

What is the SMILES notation for methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?

The canonical SMILES for methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate is COC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(S(=O)(=O)CC4CC4)c3)c(Cl)c2)NCC1.

What is the InChIKey of methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?

The InChIKey is RGFLVJGJJZWOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O5S/c1-35-26(32)17-9-10-28-24-21(11-17)25(30-15-29-24)31-18-7-8-23(22(27)12-18)36-19-3-2-4-20(13-19)37(33,34)14-16-5-6-16/h2-4,7-8,11-13,15-16H,5-6,9-10,14H2,1H3,(H2,28,29,30,31).

What are the key properties of methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate?

methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-chloro-4-[3-(cyclopropylmethylsulfonyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylate is sourced from PubChem (CID 59484811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).