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

C21H25FN6O2 — CID 76806940

IUPACtert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc(C#N)c(F)c3)nc(N)n2)C1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)30-20(29)25-15-5-4-8-28(12-15)18-10-17(26-19(24)27-18)13-6-7-14(11-23)16(22)9-13/h6-7,9-10,15H,4-5,8,12H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyLXWDMCJCLXCOIW-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.23
Rot. Bonds3

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

tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 76806940) has the molecular formula C21H25FN6O2 and a molecular weight of 412.47 g/mol. Its IUPAC name is tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID76806940
Molecular FormulaC21H25FN6O2
Molecular Weight412.47 g/mol
Exact Mass412.20
IUPAC Nametert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc(C#N)c(F)c3)nc(N)n2)C1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)30-20(29)25-15-5-4-8-28(12-15)18-10-17(26-19(24)27-18)13-6-7-14(11-23)16(22)9-13/h6-7,9-10,15H,4-5,8,12H2,1-3H3,(H,25,29)(H2,24,26,27)
InChIKeyLXWDMCJCLXCOIW-UHFFFAOYSA-N
XLogP3.23
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504496
1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 77246647
tert-butyl N-[(3R)-1-[2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]piperidin-3-yl]carbamate
CID 170262177
1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid
CID 75631175
tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 174166137
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504604
[(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid
CID 67412381
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 76806940) is tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(c2cc(-c3ccc(C#N)c(F)c3)nc(N)n2)C1.
What is the InChIKey of tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is LXWDMCJCLXCOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2/c1-21(2,3)30-20(29)25-15-5-4-8-28(12-15)18-10-17(26-19(24)27-18)13-6-7-14(11-23)16(22)9-13/h6-7,9-10,15H,4-5,8,12H2,1-3H3,(H,25,29)(H2,24,26,27).
What are the key properties of tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 412.47 g/mol, XLogP of 3.23, 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]piperidin-3-yl]carbamate is sourced from PubChem (CID 76806940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).