N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate

C22H26FN6O2- — CID 86659190

IUPACN-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate
SMILESC[C@@H]1CC[C@H](N(C(=O)[O-])C(C)(C)C)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1
InChIInChI=1S/C22H27FN6O2/c1-13-5-8-16(29(21(30)31)22(2,3)4)12-28(13)19-10-18(26-20(25)27-19)14-6-7-15(11-24)17(23)9-14/h6-7,9-10,13,16H,5,8,12H2,1-4H3,(H,30,31)(H2,25,26,27)/p-1/t13-,16+/m1/s1
InChIKeyOUKACCALIYSAEW-CJNGLKHVSA-M
MW425.49 g/mol
LogP2.54
Rot. Bonds3

About N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate

N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate (PubChem CID 86659190) has the molecular formula C22H26FN6O2- and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate.

Molecular Properties

Compound NameN-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate
PubChem CID86659190
Molecular FormulaC22H26FN6O2-
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC NameN-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate
SMILESC[C@@H]1CC[C@H](N(C(=O)[O-])C(C)(C)C)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1
InChIInChI=1S/C22H27FN6O2/c1-13-5-8-16(29(21(30)31)22(2,3)4)12-28(13)19-10-18(26-20(25)27-19)14-6-7-15(11-24)17(23)9-14/h6-7,9-10,13,16H,5,8,12H2,1-4H3,(H,30,31)(H2,25,26,27)/p-1/t13-,16+/m1/s1
InChIKeyOUKACCALIYSAEW-CJNGLKHVSA-M
XLogP2.54
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid
CID 66990817
1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidine-3-carboxylic acid
CID 75631175
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504496
(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide
CID 89065923
tert-butyl-[1-[4-(4-cyano-3-fluorophenyl)-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 122621364
[(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-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 77246647
2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile
CID 58504779
(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 66990661
1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504613

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate?
The IUPAC name of N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate (CID 86659190) is N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate.
What is the SMILES notation for N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate?
The canonical SMILES for N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate is C[C@@H]1CC[C@H](N(C(=O)[O-])C(C)(C)C)CN1c1cc(-c2ccc(C#N)c(F)c2)nc(N)n1.
What is the InChIKey of N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate?
The InChIKey is OUKACCALIYSAEW-CJNGLKHVSA-M. The full InChI is InChI=1S/C22H27FN6O2/c1-13-5-8-16(29(21(30)31)22(2,3)4)12-28(13)19-10-18(26-20(25)27-19)14-6-7-15(11-24)17(23)9-14/h6-7,9-10,13,16H,5,8,12H2,1-4H3,(H,30,31)(H2,25,26,27)/p-1/t13-,16+/m1/s1.
What are the key properties of N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate?
N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate has a molecular weight of 425.49 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-6-methylpiperidin-3-yl]-N-tert-butylcarbamate is sourced from PubChem (CID 86659190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).