tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate

C30H34ClN5O4 — CID 130270768

About tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate

tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate (PubChem CID 130270768) has the molecular formula C30H34ClN5O4 and a molecular weight of 564.09 g/mol. Its IUPAC name is tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
• PubChem CID: 130270768
• Molecular Formula: C30H34ClN5O4
• Molecular Weight: 564.09 g/mol
• Exact Mass: 563.23
• IUPAC Name: tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
• SMILES: COCCCc1ccc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C30H34ClN5O4/c1-29(2,3)40-28(38)36-17-30(4,18-37)23-14-20(13-21(16-32)26(23)36)24-10-11-33-27(34-24)35-25-15-22(31)9-8-19(25)7-6-12-39-5/h8-11,13-15,37H,6-7,12,17-18H2,1-5H3,(H,33,34,35)/t30-/m1/s1
• InChIKey: BJMGUEHKJNYMRE-SSEXGKCCSA-N
• XLogP: 6.00
• TPSA: 120.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.09
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate (CID 130270768) is tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate is COCCCc1ccc(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3C(=O)OC(C)(C)C)n1.

What is the InChIKey of tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?

The InChIKey is BJMGUEHKJNYMRE-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H34ClN5O4/c1-29(2,3)40-28(38)36-17-30(4,18-37)23-14-20(13-21(16-32)26(23)36)24-10-11-33-27(34-24)35-25-15-22(31)9-8-19(25)7-6-12-39-5/h8-11,13-15,37H,6-7,12,17-18H2,1-5H3,(H,33,34,35)/t30-/m1/s1.

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

tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate has a molecular weight of 564.09 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-5-[2-[5-chloro-2-(3-methoxypropyl)anilino]pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 130270768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).