tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C29H34FN5O3 — CID 175290952

About tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 175290952) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 175290952
• Molecular Formula: C29H34FN5O3
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.26
• IUPAC Name: tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC=O.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCNC1
• InChI: InChI=1S/C24H24FN5O.C5H10O2/c1-15-21(16-7-9-19(10-8-16)31-20-6-2-4-17(25)12-20)22-23(26)28-14-29-24(22)30(15)18-5-3-11-27-13-18;1-5(2,3)7-4-6/h2,4,6-10,12,14,18,27H,3,5,11,13H2,1H3,(H2,26,28,29);4H,1-3H3/t18-;/m1./s1
• InChIKey: SSQFGKYNOJIVIX-GMUIIQOCSA-N
• XLogP: 5.80
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 175290952) is tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)OC=O.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCCNC1.

What is the InChIKey of tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is SSQFGKYNOJIVIX-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H24FN5O.C5H10O2/c1-15-21(16-7-9-19(10-8-16)31-20-6-2-4-17(25)12-20)22-23(26)28-14-29-24(22)30(15)18-5-3-11-27-13-18;1-5(2,3)7-4-6/h2,4,6-10,12,14,18,27H,3,5,11,13H2,1H3,(H2,26,28,29);4H,1-3H3/t18-;/m1./s1.

What are the key properties of tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 519.62 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;5-[4-(3-fluorophenoxy)phenyl]-6-methyl-7-[(3R)-piperidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 175290952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).