tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate

C22H27FN6O2 — CID 58504546

IUPACtert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
SMILESCC1CCC(NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1
InChIInChI=1S/C22H27FN6O2/c1-13-5-8-16(26-21(30)31-22(2,3)4)12-29(13)19-10-18(27-20(25)28-19)14-6-7-15(11-24)17(23)9-14/h6-7,9-10,13,16H,5,8,12H2,1-4H3,(H,26,30)(H2,25,27,28)
InChIKeyNLTRKIVFAYJCJH-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate

tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate (PubChem CID 58504546) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
PubChem CID58504546
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Nametert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate
SMILESCC1CCC(NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1
InChIInChI=1S/C22H27FN6O2/c1-13-5-8-16(26-21(30)31-22(2,3)4)12-29(13)19-10-18(27-20(25)28-19)14-6-7-15(11-24)17(23)9-14/h6-7,9-10,13,16H,5,8,12H2,1-4H3,(H,26,30)(H2,25,27,28)
InChIKeyNLTRKIVFAYJCJH-UHFFFAOYSA-N
XLogP3.62
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate (CID 58504546) is tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate is CC1CCC(NC(=O)OC(C)(C)C)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1.
What is the InChIKey of tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
The InChIKey is NLTRKIVFAYJCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-13-5-8-16(26-21(30)31-22(2,3)4)12-29(13)19-10-18(27-20(25)28-19)14-6-7-15(11-24)17(23)9-14/h6-7,9-10,13,16H,5,8,12H2,1-4H3,(H,26,30)(H2,25,27,28).
What are the key properties of tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate has a molecular weight of 426.50 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 58504546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).