tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate

C40H54Cl2N8O8 — CID 166919774

About tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate

tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate (PubChem CID 166919774) has the molecular formula C40H54Cl2N8O8 and a molecular weight of 845.83 g/mol. Its IUPAC name is tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate
• PubChem CID: 166919774
• Molecular Formula: C40H54Cl2N8O8
• Molecular Weight: 845.83 g/mol
• Exact Mass: 844.34
• IUPAC Name: tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate
• SMILES: C=CC(=O)Nc1cc(N2CCC(N(C)C)CC2)ccc1N(C(=O)OC(C)(C)C)c1cc(N(C)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C(O)OC(C)(C)C)ncn1
• InChI: InChI=1S/C40H54Cl2N8O8/c1-13-32(51)45-26-20-25(48-18-16-24(17-19-48)46(8)9)14-15-27(26)49(37(53)57-39(2,3)4)31-22-30(43-23-44-31)47(10)36(52)50(38(54)58-40(5,6)7)35-33(41)28(55-11)21-29(56-12)34(35)42/h13-15,20-24,38,54H,1,16-19H2,2-12H3,(H,45,51)
• InChIKey: HJALIZAQBKQFSC-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 162.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.83
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate?

The IUPAC name of tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate (CID 166919774) is tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate is C=CC(=O)Nc1cc(N2CCC(N(C)C)CC2)ccc1N(C(=O)OC(C)(C)C)c1cc(N(C)C(=O)N(c2c(Cl)c(OC)cc(OC)c2Cl)C(O)OC(C)(C)C)ncn1.

What is the InChIKey of tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate?

The InChIKey is HJALIZAQBKQFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54Cl2N8O8/c1-13-32(51)45-26-20-25(48-18-16-24(17-19-48)46(8)9)14-15-27(26)49(37(53)57-39(2,3)4)31-22-30(43-23-44-31)47(10)36(52)50(38(54)58-40(5,6)7)35-33(41)28(55-11)21-29(56-12)34(35)42/h13-15,20-24,38,54H,1,16-19H2,2-12H3,(H,45,51).

What are the key properties of tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate?

tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate has a molecular weight of 845.83 g/mol, XLogP of 7.68, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbamoyl]-methylamino]pyrimidin-4-yl]-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(prop-2-enoylamino)phenyl]carbamate is sourced from PubChem (CID 166919774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).