tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate

C30H37N7O4 — CID 161359602

About tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate

tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (PubChem CID 161359602) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
• PubChem CID: 161359602
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate
• SMILES: Cn1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CCC(=O)OC(C)(C)C)CN4C(=O)OC(C)(C)C)n2)n1
• InChI: InChI=1S/C30H37N7O4/c1-28(2,3)40-24(38)9-12-30(7)18-37(27(39)41-29(4,5)6)25-20(17-31)15-19(16-21(25)30)22-10-13-32-26(33-22)34-23-11-14-36(8)35-23/h10-11,13-16H,9,12,18H2,1-8H3,(H,32,33,34,35)/t30-/m0/s1
• InChIKey: PJBNMWQKJUNRND-PMERELPUSA-N
• XLogP: 5.63
• TPSA: 135.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The IUPAC name of tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate (CID 161359602) is tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is Cn1ccc(Nc2nccc(-c3cc(C#N)c4c(c3)[C@@](C)(CCC(=O)OC(C)(C)C)CN4C(=O)OC(C)(C)C)n2)n1.

What is the InChIKey of tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

The InChIKey is PJBNMWQKJUNRND-PMERELPUSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-28(2,3)40-24(38)9-12-30(7)18-37(27(39)41-29(4,5)6)25-20(17-31)15-19(16-21(25)30)22-10-13-32-26(33-22)34-23-11-14-36(8)35-23/h10-11,13-16H,9,12,18H2,1-8H3,(H,32,33,34,35)/t30-/m0/s1.

What are the key properties of tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate?

tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-7-cyano-3-methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2H-indole-1-carboxylate is sourced from PubChem (CID 161359602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).