[(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate

C32H29N7O2 — CID 130271045

About [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate

[(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate (PubChem CID 130271045) has the molecular formula C32H29N7O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate
• PubChem CID: 130271045
• Molecular Formula: C32H29N7O2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.24
• IUPAC Name: [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate
• SMILES: Cc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(COC(=O)[C@H](N)Cc2ccccc2)CN3)n1
• InChI: InChI=1S/C32H29N7O2/c1-20-8-9-22(16-33)13-28(20)39-31-36-11-10-27(38-31)23-14-24(17-34)29-25(15-23)32(2,18-37-29)19-41-30(40)26(35)12-21-6-4-3-5-7-21/h3-11,13-15,26,37H,12,18-19,35H2,1-2H3,(H,36,38,39)/t26-,32-/m1/s1
• InChIKey: NFUPHLONJPXCGY-HVIPQOSHSA-N
• XLogP: 4.74
• TPSA: 149.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate?

The IUPAC name of [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate (CID 130271045) is [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate.

What is the SMILES notation for [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate?

The canonical SMILES for [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate is Cc1ccc(C#N)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(COC(=O)[C@H](N)Cc2ccccc2)CN3)n1.

What is the InChIKey of [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate?

The InChIKey is NFUPHLONJPXCGY-HVIPQOSHSA-N. The full InChI is InChI=1S/C32H29N7O2/c1-20-8-9-22(16-33)13-28(20)39-31-36-11-10-27(38-31)23-14-24(17-34)29-25(15-23)32(2,18-37-29)19-41-30(40)26(35)12-21-6-4-3-5-7-21/h3-11,13-15,26,37H,12,18-19,35H2,1-2H3,(H,36,38,39)/t26-,32-/m1/s1.

What are the key properties of [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate?

[(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate has a molecular weight of 543.63 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-7-cyano-5-[2-(5-cyano-2-methylanilino)pyrimidin-4-yl]-3-methyl-1,2-dihydroindol-3-yl]methyl (2R)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 130271045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).