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

C22H26F2N6O2 — CID 58504395

IUPACtert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCNc1nc(-c2cc(F)c(C#N)c(F)c2)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H26F2N6O2/c1-22(2,3)32-21(31)27-14-6-5-7-30(12-14)19-10-18(28-20(26-4)29-19)13-8-16(23)15(11-25)17(24)9-13/h8-10,14H,5-7,12H2,1-4H3,(H,27,31)(H,26,28,29)/t14-/m1/s1
InChIKeyGIBIQPMMBCVOOS-CQSZACIVSA-N
MW444.49 g/mol
LogP3.83
Rot. Bonds4

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

tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate (PubChem CID 58504395) has the molecular formula C22H26F2N6O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
PubChem CID58504395
Molecular FormulaC22H26F2N6O2
Molecular Weight444.49 g/mol
Exact Mass444.21
IUPAC Nametert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
SMILESCNc1nc(-c2cc(F)c(C#N)c(F)c2)cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C22H26F2N6O2/c1-22(2,3)32-21(31)27-14-6-5-7-30(12-14)19-10-18(28-20(26-4)29-19)13-8-16(23)15(11-25)17(24)9-13/h8-10,14H,5-7,12H2,1-4H3,(H,27,31)(H,26,28,29)/t14-/m1/s1
InChIKeyGIBIQPMMBCVOOS-CQSZACIVSA-N
XLogP3.83
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate (CID 58504395) is tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate is CNc1nc(-c2cc(F)c(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-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is GIBIQPMMBCVOOS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26F2N6O2/c1-22(2,3)32-21(31)27-14-6-5-7-30(12-14)19-10-18(28-20(26-4)29-19)13-8-16(23)15(11-25)17(24)9-13/h8-10,14H,5-7,12H2,1-4H3,(H,27,31)(H,26,28,29)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-(4-cyano-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 444.49 g/mol, XLogP of 3.83, 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-3,5-difluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58504395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).