tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate

C36H46N6O4 — CID 130270679

About tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate

tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 130270679) has the molecular formula C36H46N6O4 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
• PubChem CID: 130270679
• Molecular Formula: C36H46N6O4
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.36
• IUPAC Name: tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate
• SMILES: COCCN1CCC(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CN5C(=O)OC(C)(C)C)n3)cc2C)CC1
• InChI: InChI=1S/C36H46N6O4/c1-23-17-30(31(45-8)20-27(23)24-10-13-41(14-11-24)15-16-44-7)40-33-38-12-9-29(39-33)25-18-26(21-37)32-28(19-25)36(5,6)22-42(32)34(43)46-35(2,3)4/h9,12,17-20,24H,10-11,13-16,22H2,1-8H3,(H,38,39,40)
• InChIKey: MJVNFLTYOLSIBO-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 112.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate?

The IUPAC name of tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate (CID 130270679) is tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate.

What is the SMILES notation for tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate?

The canonical SMILES for tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate is COCCN1CCC(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CN5C(=O)OC(C)(C)C)n3)cc2C)CC1.

What is the InChIKey of tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate?

The InChIKey is MJVNFLTYOLSIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N6O4/c1-23-17-30(31(45-8)20-27(23)24-10-13-41(14-11-24)15-16-44-7)40-33-38-12-9-29(39-33)25-18-26(21-37)32-28(19-25)36(5,6)22-42(32)34(43)46-35(2,3)4/h9,12,17-20,24H,10-11,13-16,22H2,1-8H3,(H,38,39,40).

What are the key properties of tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate?

tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 626.80 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-cyano-5-[2-[2-methoxy-4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methylanilino]pyrimidin-4-yl]-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 130270679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).