tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

C30H30N6O4 — CID 86719404

About tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (PubChem CID 86719404) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
• PubChem CID: 86719404
• Molecular Formula: C30H30N6O4
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.23
• IUPAC Name: tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2c(-c3ncco3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C30H30N6O4/c1-30(2,3)40-29(37)35-15-13-20(17-35)36-25(28-32-14-16-38-28)23(24-26(31)33-18-34-27(24)36)19-9-11-22(12-10-19)39-21-7-5-4-6-8-21/h4-12,14,16,18,20H,13,15,17H2,1-3H3,(H2,31,33,34)/t20-/m1/s1
• InChIKey: JKZXMCHDDVTPEL-HXUWFJFHSA-N
• XLogP: 6.31
• TPSA: 121.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate (CID 86719404) is tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(-c3ncco3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

The InChIKey is JKZXMCHDDVTPEL-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-30(2,3)40-29(37)35-15-13-20(17-35)36-25(28-32-14-16-38-28)23(24-26(31)33-18-34-27(24)36)19-9-11-22(12-10-19)39-21-7-5-4-6-8-21/h4-12,14,16,18,20H,13,15,17H2,1-3H3,(H2,31,33,34)/t20-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 538.61 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-amino-6-(1,3-oxazol-2-yl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86719404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).