tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate

C23H28F2N6O2 — CID 58504446

IUPACtert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESCNc1nc(-c2cc(F)c(C#N)c(F)c2)cc(N2C[C@H](C)C[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C23H28F2N6O2/c1-13-6-15(28-22(32)33-23(2,3)4)12-31(11-13)20-9-19(29-21(27-5)30-20)14-7-17(24)16(10-26)18(25)8-14/h7-9,13,15H,6,11-12H2,1-5H3,(H,28,32)(H,27,29,30)/t13-,15-/m1/s1
InChIKeyMXAKICRJZGEFEL-UKRRQHHQSA-N
MW458.51 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 58504446) has the molecular formula C23H28F2N6O2 and a molecular weight of 458.51 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
PubChem CID58504446
Molecular FormulaC23H28F2N6O2
Molecular Weight458.51 g/mol
Exact Mass458.22
IUPAC Nametert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESCNc1nc(-c2cc(F)c(C#N)c(F)c2)cc(N2C[C@H](C)C[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C23H28F2N6O2/c1-13-6-15(28-22(32)33-23(2,3)4)12-31(11-13)20-9-19(29-21(27-5)30-20)14-7-17(24)16(10-26)18(25)8-14/h7-9,13,15H,6,11-12H2,1-5H3,(H,28,32)(H,27,29,30)/t13-,15-/m1/s1
InChIKeyMXAKICRJZGEFEL-UKRRQHHQSA-N
XLogP4.07
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 89065965
[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid
CID 118273241
tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579
tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-[(3R)-1-[6-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504563
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611
4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile
CID 58504475
tert-butyl N-[1-(4-cyano-3-fluoro-5-methylsulfanylphenyl)piperidin-4-yl]carbamate
CID 59656675
tert-butyl N-[(3R,5S)-1-(8-cyanopyrido[4,3-d]pyrimidin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129240762

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate (CID 58504446) is tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate is CNc1nc(-c2cc(F)c(C#N)c(F)c2)cc(N2C[C@H](C)C[C@@H](NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is MXAKICRJZGEFEL-UKRRQHHQSA-N. The full InChI is InChI=1S/C23H28F2N6O2/c1-13-6-15(28-22(32)33-23(2,3)4)12-31(11-13)20-9-19(29-21(27-5)30-20)14-7-17(24)16(10-26)18(25)8-14/h7-9,13,15H,6,11-12H2,1-5H3,(H,28,32)(H,27,29,30)/t13-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 458.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 58504446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).