tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C29H32FN5O3 — CID 90150277

About tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 90150277) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 90150277
• Molecular Formula: C29H32FN5O3
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.25
• IUPAC Name: tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H32FN5O3/c1-18-24(19-10-12-22(13-11-19)37-23-9-5-7-20(30)15-23)25-26(31)32-17-33-27(25)35(18)21-8-6-14-34(16-21)28(36)38-29(2,3)4/h5,7,9-13,15,17,21H,6,8,14,16H2,1-4H3,(H2,31,32,33)/t21-/m1/s1
• InChIKey: ZVLDHSTWMBTGGA-OAQYLSRUSA-N
• XLogP: 6.49
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 90150277) is tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is ZVLDHSTWMBTGGA-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H32FN5O3/c1-18-24(19-10-12-22(13-11-19)37-23-9-5-7-20(30)15-23)25-26(31)32-17-33-27(25)35(18)21-8-6-14-34(16-21)28(36)38-29(2,3)4/h5,7,9-13,15,17,21H,6,8,14,16H2,1-4H3,(H2,31,32,33)/t21-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 517.61 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90150277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).