3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide

C49H55N14O5+ — CID 176696815

About 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide

3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide (PubChem CID 176696815) has the molecular formula C49H55N14O5+ and a molecular weight of 920.07 g/mol. Its IUPAC name is 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide
• PubChem CID: 176696815
• Molecular Formula: C49H55N14O5+
• Molecular Weight: 920.07 g/mol
• Exact Mass: 919.45
• IUPAC Name: 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide
• SMILES: COc1cc(Nc2nccc(Nc3ccc[n+](CN(C)C4CC(Oc5ccc(Nc6nccc(Nc7cnc8c(C)cncc8c7)n6)cc5OC)C4)c3C(N)=O)n2)ccc1OC1CC(N(C)C)C1
• InChI: InChI=1S/C49H54N14O5/c1-29-25-51-26-30-18-33(27-54-45(29)30)55-43-13-15-52-48(59-43)56-31-10-12-40(42(19-31)66-6)68-37-23-35(24-37)62(4)28-63-17-7-8-38(46(63)47(50)64)58-44-14-16-53-49(60-44)57-32-9-11-39(41(20-32)65-5)67-36-21-34(22-36)61(2)3/h7-20,25-27,34-37H,21-24,28H2,1-6H3,(H5-,50,52,53,55,56,57,58,59,60,64)/p+1
• InChIKey: GJBAQLWBBVYPNU-UHFFFAOYSA-O
• XLogP: 6.87
• TPSA: 215.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.07
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide?

The IUPAC name of 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide (CID 176696815) is 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide?

The canonical SMILES for 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide is COc1cc(Nc2nccc(Nc3ccc[n+](CN(C)C4CC(Oc5ccc(Nc6nccc(Nc7cnc8c(C)cncc8c7)n6)cc5OC)C4)c3C(N)=O)n2)ccc1OC1CC(N(C)C)C1.

What is the InChIKey of 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide?

The InChIKey is GJBAQLWBBVYPNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H54N14O5/c1-29-25-51-26-30-18-33(27-54-45(29)30)55-43-13-15-52-48(59-43)56-31-10-12-40(42(19-31)66-6)68-37-23-35(24-37)62(4)28-63-17-7-8-38(46(63)47(50)64)58-44-14-16-53-49(60-44)57-32-9-11-39(41(20-32)65-5)67-36-21-34(22-36)61(2)3/h7-20,25-27,34-37H,21-24,28H2,1-6H3,(H5-,50,52,53,55,56,57,58,59,60,64)/p+1.

What are the key properties of 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide?

3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide has a molecular weight of 920.07 g/mol, XLogP of 6.87, 19 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[3-(dimethylamino)cyclobutyl]oxy-3-methoxyanilino]pyrimidin-4-yl]amino]-1-[[[3-[2-methoxy-4-[[4-[(8-methyl-1,6-naphthyridin-3-yl)amino]pyrimidin-2-yl]amino]phenoxy]cyclobutyl]-methylamino]methyl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 176696815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).