tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate

C27H29ClN6O3 — CID 130268736

About tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate

tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate (PubChem CID 130268736) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate
• PubChem CID: 130268736
• Molecular Formula: C27H29ClN6O3
• Molecular Weight: 521.02 g/mol
• Exact Mass: 520.20
• IUPAC Name: tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate
• SMILES: COCC1(C)CN(C(=O)OC(C)(C)C)c2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cnc4C)n3)cc21
• InChI: InChI=1S/C27H29ClN6O3/c1-16-22(11-19(28)13-31-16)33-24-30-8-7-21(32-24)17-9-18(12-29)23-20(10-17)27(5,15-36-6)14-34(23)25(35)37-26(2,3)4/h7-11,13H,14-15H2,1-6H3,(H,30,32,33)
• InChIKey: LJCRAXRTAPODIM-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 113.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.02
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate?

The IUPAC name of tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate (CID 130268736) is tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate is COCC1(C)CN(C(=O)OC(C)(C)C)c2c(C#N)cc(-c3ccnc(Nc4cc(Cl)cnc4C)n3)cc21.

What is the InChIKey of tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate?

The InChIKey is LJCRAXRTAPODIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-16-22(11-19(28)13-31-16)33-24-30-8-7-21(32-24)17-9-18(12-29)23-20(10-17)27(5,15-36-6)14-34(23)25(35)37-26(2,3)4/h7-11,13H,14-15H2,1-6H3,(H,30,32,33).

What are the key properties of tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate?

tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate has a molecular weight of 521.02 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[(5-chloro-2-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-7-cyano-3-(methoxymethyl)-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 130268736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).