tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C42H56Cl2N8O9 — CID 138488675

About tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 138488675) has the molecular formula C42H56Cl2N8O9 and a molecular weight of 887.86 g/mol. Its IUPAC name is tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 138488675
• Molecular Formula: C42H56Cl2N8O9
• Molecular Weight: 887.86 g/mol
• Exact Mass: 886.35
• IUPAC Name: tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: COc1cc(OC)c(Cl)c(N(C(=O)OC(C)(C)C)C(=O)N(C)c2cc(N(C(=O)OC(C)(C)C)c3ccc(N4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)cc3N)ncn2)c1Cl
• InChI: InChI=1S/C42H56Cl2N8O9/c1-39(2,3)59-36(54)49-17-15-42(16-18-49)22-50(23-42)25-13-14-27(26(45)19-25)51(37(55)60-40(4,5)6)31-21-30(46-24-47-31)48(10)35(53)52(38(56)61-41(7,8)9)34-32(43)28(57-11)20-29(58-12)33(34)44/h13-14,19-21,24H,15-18,22-23,45H2,1-12H3
• InChIKey: CDZLEHPNVMRGJU-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 182.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.86
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 138488675) is tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is COc1cc(OC)c(Cl)c(N(C(=O)OC(C)(C)C)C(=O)N(C)c2cc(N(C(=O)OC(C)(C)C)c3ccc(N4CC5(CCN(C(=O)OC(C)(C)C)CC5)C4)cc3N)ncn2)c1Cl.

What is the InChIKey of tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is CDZLEHPNVMRGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56Cl2N8O9/c1-39(2,3)59-36(54)49-17-15-42(16-18-49)22-50(23-42)25-13-14-27(26(45)19-25)51(37(55)60-40(4,5)6)31-21-30(46-24-47-31)48(10)35(53)52(38(56)61-41(7,8)9)34-32(43)28(57-11)20-29(58-12)33(34)44/h13-14,19-21,24H,15-18,22-23,45H2,1-12H3.

What are the key properties of tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 887.86 g/mol, XLogP of 9.29, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-amino-4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-methylamino]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 138488675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).