tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate

C30H32ClN5O5 — CID 134283131

About tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 134283131) has the molecular formula C30H32ClN5O5 and a molecular weight of 578.07 g/mol. Its IUPAC name is tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
• PubChem CID: 134283131
• Molecular Formula: C30H32ClN5O5
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.21
• IUPAC Name: tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO
• InChI: InChI=1S/C30H32ClN5O5/c1-30(2,3)41-29(39)36-15-18(9-10-19(36)16-37)35-28-25-23(14-32-27(25)33-17-34-28)26(38)22-12-11-21(13-24(22)31)40-20-7-5-4-6-8-20/h4-8,11-14,17-19,37H,9-10,15-16H2,1-3H3,(H2,32,33,34,35)
• InChIKey: HPOYCHOHUQUROM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate (CID 134283131) is tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CCC1CO.

What is the InChIKey of tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate?

The InChIKey is HPOYCHOHUQUROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O5/c1-30(2,3)41-29(39)36-15-18(9-10-19(36)16-37)35-28-25-23(14-32-27(25)33-17-34-28)26(38)22-12-11-21(13-24(22)31)40-20-7-5-4-6-8-20/h4-8,11-14,17-19,37H,9-10,15-16H2,1-3H3,(H2,32,33,34,35).

What are the key properties of tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate?

tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 578.07 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 134283131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).