4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid

C42H56N6O8S — CID 174374419

About 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid

4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid (PubChem CID 174374419) has the molecular formula C42H56N6O8S and a molecular weight of 805.01 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid.

Molecular Properties

• Compound Name: 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid
• PubChem CID: 174374419
• Molecular Formula: C42H56N6O8S
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.39
• IUPAC Name: 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc3c(=O)c(C(=O)OC(C)CCN(C(C)C)C(C)C)cn(C4CCCCC4)c3c2)c1OC.CS(=O)(=O)O
• InChI: InChI=1S/C41H52N6O5.CH4O3S/c1-25(2)46(26(3)4)18-17-27(5)52-40(49)34-24-47(32-11-9-8-10-12-32)35-21-28(14-16-33(35)37(34)48)13-15-30-19-29(22-36(50-6)38(30)51-7)20-31-23-44-41(43)45-39(31)42;1-5(2,3)4/h14,16,19,21-27,32H,8-12,17-18,20H2,1-7H3,(H4,42,43,44,45);1H3,(H,2,3,4)
• InChIKey: KSTBLUBAQAFVGN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 202.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

The IUPAC name of 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid (CID 174374419) is 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid.

What is the SMILES notation for 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

The canonical SMILES for 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid is COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc3c(=O)c(C(=O)OC(C)CCN(C(C)C)C(C)C)cn(C4CCCCC4)c3c2)c1OC.CS(=O)(=O)O.

What is the InChIKey of 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

The InChIKey is KSTBLUBAQAFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O5.CH4O3S/c1-25(2)46(26(3)4)18-17-27(5)52-40(49)34-24-47(32-11-9-8-10-12-32)35-21-28(14-16-33(35)37(34)48)13-15-30-19-29(22-36(50-6)38(30)51-7)20-31-23-44-41(43)45-39(31)42;1-5(2,3)4/h14,16,19,21-27,32H,8-12,17-18,20H2,1-7H3,(H4,42,43,44,45);1H3,(H,2,3,4).

What are the key properties of 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid?

4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid has a molecular weight of 805.01 g/mol, XLogP of 6.03, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[di(propan-2-yl)amino]butan-2-yl 1-cyclohexyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate;methanesulfonic acid is sourced from PubChem (CID 174374419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).