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

C22H27FN6O2 — CID 58504568

IUPACtert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H27FN6O2/c1-22(2,3)31-21(30)26-16-6-5-9-29(13-16)19-11-18(27-20(25-4)28-19)14-7-8-15(12-24)17(23)10-14/h7-8,10-11,16H,5-6,9,13H2,1-4H3,(H,26,30)(H,25,27,28)/t16-/m1/s1
InChIKeyCQWMTLRPKROGDR-MRXNPFEDSA-N
MW426.50 g/mol
LogP3.69
Rot. Bonds4

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

tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 58504568) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID58504568
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Nametert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H27FN6O2/c1-22(2,3)31-21(30)26-16-6-5-9-29(13-16)19-11-18(27-20(25-4)28-19)14-7-8-15(12-24)17(23)10-14/h7-8,10-11,16H,5-6,9,13H2,1-4H3,(H,26,30)(H,25,27,28)/t16-/m1/s1
InChIKeyCQWMTLRPKROGDR-MRXNPFEDSA-N
XLogP3.69
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 76806940
4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504604
tert-butyl N-[(3R,5R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 58504446
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-(3-amino-4-methoxy-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504563
1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504613
(3S,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 66990661
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
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid
CID 66990817
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 58504568) is tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate is CNc1nc(-c2ccc(C#N)c(F)c2)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is CQWMTLRPKROGDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-22(2,3)31-21(30)26-16-6-5-9-29(13-16)19-11-18(27-20(25-4)28-19)14-7-8-15(12-24)17(23)10-14/h7-8,10-11,16H,5-6,9,13H2,1-4H3,(H,26,30)(H,25,27,28)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 426.50 g/mol, XLogP of 3.69, 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)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58504568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).