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

C29H33ClN5O4P — CID 130270815

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

tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate (PubChem CID 130270815) has the molecular formula C29H33ClN5O4P and a molecular weight of 582.04 g/mol. Its IUPAC name is tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
• PubChem CID: 130270815
• Molecular Formula: C29H33ClN5O4P
• Molecular Weight: 582.04 g/mol
• Exact Mass: 581.20
• IUPAC Name: tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
• SMILES: Cc1cc(P(C)(C)=O)c(Cl)cc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C29H33ClN5O4P/c1-17-10-24(40(6,7)38)21(30)13-23(17)34-26-32-9-8-22(33-26)18-11-19(14-31)25-20(12-18)29(5,16-36)15-35(25)27(37)39-28(2,3)4/h8-13,36H,15-16H2,1-7H3,(H,32,33,34)/t29-/m1/s1
• InChIKey: ZDVKRAKCRHBVOJ-GDLZYMKVSA-N
• XLogP: 5.97
• TPSA: 128.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.04
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate (CID 130270815) is tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)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-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate is Cc1cc(P(C)(C)=O)c(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-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?

The InChIKey is ZDVKRAKCRHBVOJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H33ClN5O4P/c1-17-10-24(40(6,7)38)21(30)13-23(17)34-26-32-9-8-22(33-26)18-11-19(14-31)25-20(12-18)29(5,16-36)15-35(25)27(37)39-28(2,3)4/h8-13,36H,15-16H2,1-7H3,(H,32,33,34)/t29-/m1/s1.

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

tert-butyl (3R)-5-[2-(5-chloro-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate has a molecular weight of 582.04 g/mol, XLogP of 5.97, 5 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-4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]-7-cyano-3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 130270815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).