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

C34H42ClN7O4 — CID 130270601

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

tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate (PubChem CID 130270601) has the molecular formula C34H42ClN7O4 and a molecular weight of 648.21 g/mol. Its IUPAC name is tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
• PubChem CID: 130270601
• Molecular Formula: C34H42ClN7O4
• Molecular Weight: 648.21 g/mol
• Exact Mass: 647.30
• IUPAC Name: tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate
• SMILES: COCCN1CCN(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CN5C(=O)OC(C)(C)C)n3)cc2Cl)CC1
• InChI: InChI=1S/C34H42ClN7O4/c1-33(2,3)46-32(43)42-21-34(4,5)24-17-22(16-23(20-36)30(24)42)26-8-9-37-31(38-26)39-27-18-25(35)28(19-29(27)45-7)41-12-10-40(11-13-41)14-15-44-6/h8-9,16-19H,10-15,21H2,1-7H3,(H,37,38,39)
• InChIKey: DLUHYKHHIAGBJX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 116.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.21
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate (CID 130270601) is tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate is COCCN1CCN(c2cc(OC)c(Nc3nccc(-c4cc(C#N)c5c(c4)C(C)(C)CN5C(=O)OC(C)(C)C)n3)cc2Cl)CC1.

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

The InChIKey is DLUHYKHHIAGBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN7O4/c1-33(2,3)46-32(43)42-21-34(4,5)24-17-22(16-23(20-36)30(24)42)26-8-9-37-31(38-26)39-27-18-25(35)28(19-29(27)45-7)41-12-10-40(11-13-41)14-15-44-6/h8-9,16-19H,10-15,21H2,1-7H3,(H,37,38,39).

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

tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate has a molecular weight of 648.21 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-7-cyano-3,3-dimethyl-2H-indole-1-carboxylate is sourced from PubChem (CID 130270601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).