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

C22H31FN6O2 — CID 89065965

IUPACtert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESCNc1nc(-c2ccc(N)c(F)c2)cc(N2C[C@H](C)C[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H31FN6O2/c1-13-8-15(26-21(30)31-22(2,3)4)12-29(11-13)19-10-18(27-20(25-5)28-19)14-6-7-17(24)16(23)9-14/h6-7,9-10,13,15H,8,11-12,24H2,1-5H3,(H,26,30)(H,25,27,28)/t13-,15-/m1/s1
InChIKeyNOKSLUAVQJMCKF-UKRRQHHQSA-N
MW430.53 g/mol
LogP3.65
Rot. Bonds4

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

tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 89065965) has the molecular formula C22H31FN6O2 and a molecular weight of 430.53 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
PubChem CID89065965
Molecular FormulaC22H31FN6O2
Molecular Weight430.53 g/mol
Exact Mass430.25
IUPAC Nametert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESCNc1nc(-c2ccc(N)c(F)c2)cc(N2C[C@H](C)C[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H31FN6O2/c1-13-8-15(26-21(30)31-22(2,3)4)12-29(11-13)19-10-18(27-20(25-5)28-19)14-6-7-17(24)16(23)9-14/h6-7,9-10,13,15H,8,11-12,24H2,1-5H3,(H,26,30)(H,25,27,28)/t13-,15-/m1/s1
InChIKeyNOKSLUAVQJMCKF-UKRRQHHQSA-N
XLogP3.65
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
[(3R,5R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamic acid
CID 118273241
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-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
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
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687053
tert-butyl N-[4-[[6-(4-amino-3-fluorophenyl)-8-methoxypyrido[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154686956
tert-butyl N-(5-methyl-1-thiophen-3-ylpiperidin-3-yl)carbamate
CID 112544558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate (CID 89065965) is tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate is CNc1nc(-c2ccc(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-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is NOKSLUAVQJMCKF-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H31FN6O2/c1-13-8-15(26-21(30)31-22(2,3)4)12-29(11-13)19-10-18(27-20(25-5)28-19)14-6-7-17(24)16(23)9-14/h6-7,9-10,13,15H,8,11-12,24H2,1-5H3,(H,26,30)(H,25,27,28)/t13-,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[6-(4-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 430.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 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-amino-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 89065965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).