tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate

C39H48Cl2N8O9 — CID 121324201

About tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate

tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate (PubChem CID 121324201) has the molecular formula C39H48Cl2N8O9 and a molecular weight of 843.77 g/mol. Its IUPAC name is tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate
• PubChem CID: 121324201
• Molecular Formula: C39H48Cl2N8O9
• Molecular Weight: 843.77 g/mol
• Exact Mass: 842.29
• IUPAC Name: tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate
• SMILES: C=CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1N(C(=O)OC(C)(C)C)c1cc(N(C)C(=O)N(C(=O)OC(C)(C)C)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C39H48Cl2N8O9/c1-12-30(50)44-24-19-23(34(51)47-17-15-45(8)16-18-47)13-14-25(24)48(36(53)57-38(2,3)4)29-21-28(42-22-43-29)46(9)35(52)49(37(54)58-39(5,6)7)33-31(40)26(55-10)20-27(56-11)32(33)41/h12-14,19-22H,1,15-18H2,2-11H3,(H,44,50)
• InChIKey: JQBSPRBYAJTGGM-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 176.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.77
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate?

The IUPAC name of tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate (CID 121324201) is tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate.

What is the SMILES notation for tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate?

The canonical SMILES for tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate is C=CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1N(C(=O)OC(C)(C)C)c1cc(N(C)C(=O)N(C(=O)OC(C)(C)C)c2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate?

The InChIKey is JQBSPRBYAJTGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48Cl2N8O9/c1-12-30(50)44-24-19-23(34(51)47-17-15-45(8)16-18-47)13-14-25(24)48(36(53)57-38(2,3)4)29-21-28(42-22-43-29)46(9)35(52)49(37(54)58-39(5,6)7)33-31(40)26(55-10)20-27(56-11)32(33)41/h12-14,19-22H,1,15-18H2,2-11H3,(H,44,50).

What are the key properties of tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate?

tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate has a molecular weight of 843.77 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[methyl-[6-[4-(4-methylpiperazine-1-carbonyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]carbamoyl]carbamate is sourced from PubChem (CID 121324201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).