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

C29H32FN5O3 — CID 90150276

IUPACtert-butyl 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=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)
InChIKeyZVLDHSTWMBTGGA-UHFFFAOYSA-N
MW517.61 g/mol
LogP6.49
Rot. Bonds4

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

tert-butyl 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 90150276) has the molecular formula C29H32FN5O3 and a molecular weight of 517.61 g/mol. Its IUPAC name is tert-butyl 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID90150276
Molecular FormulaC29H32FN5O3
Molecular Weight517.61 g/mol
Exact Mass517.25
IUPAC Nametert-butyl 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=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)
InChIKeyZVLDHSTWMBTGGA-UHFFFAOYSA-N
XLogP6.49
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 90150276) is tert-butyl 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 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 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)ncnc2n1C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is ZVLDHSTWMBTGGA-UHFFFAOYSA-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).
What are the key properties of tert-butyl 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 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 3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90150276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).