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

C29H35N7O4 — CID 166770789

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

tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (PubChem CID 166770789) has the molecular formula C29H35N7O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
• PubChem CID: 166770789
• Molecular Formula: C29H35N7O4
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.28
• IUPAC Name: tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
• SMILES: COCC1(C)CN(C(=O)OC(C)(C)C)c2c(C#N)cc(-c3ccnc(Nc4cc(C5(C)COC5)n(C)n4)n3)cc21
• InChI: InChI=1S/C29H35N7O4/c1-27(2,3)40-26(37)36-14-28(4,15-38-7)20-11-18(10-19(13-30)24(20)36)21-8-9-31-25(32-21)33-23-12-22(35(6)34-23)29(5)16-39-17-29/h8-12H,14-17H2,1-7H3,(H,31,32,33,34)
• InChIKey: KHUWKJIXMOQQSA-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 127.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (CID 166770789) is tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is COCC1(C)CN(C(=O)OC(C)(C)C)c2c(C#N)cc(-c3ccnc(Nc4cc(C5(C)COC5)n(C)n4)n3)cc21.

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

The InChIKey is KHUWKJIXMOQQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4/c1-27(2,3)40-26(37)36-14-28(4,15-38-7)20-11-18(10-19(13-30)24(20)36)21-8-9-31-25(32-21)33-23-12-22(35(6)34-23)29(5)16-39-17-29/h8-12H,14-17H2,1-7H3,(H,31,32,33,34).

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

tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-cyano-3-(methoxymethyl)-3-methyl-5-[2-[[1-methyl-5-(3-methyloxetan-3-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is sourced from PubChem (CID 166770789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).