tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate

C22H28N6O2 — CID 118139425

IUPACtert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCc1cc(-c2nc(Nc3cnn(C)c3)ncc2C)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N6O2/c1-14-9-16(7-8-17(14)11-24-21(29)30-22(3,4)5)19-15(2)10-23-20(27-19)26-18-12-25-28(6)13-18/h7-10,12-13H,11H2,1-6H3,(H,24,29)(H,23,26,27)
InChIKeyICPPOIYDGTYLHE-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.26
Rot. Bonds5

About tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 118139425) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID118139425
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Nametert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCc1cc(-c2nc(Nc3cnn(C)c3)ncc2C)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N6O2/c1-14-9-16(7-8-17(14)11-24-21(29)30-22(3,4)5)19-15(2)10-23-20(27-19)26-18-12-25-28(6)13-18/h7-10,12-13H,11H2,1-6H3,(H,24,29)(H,23,26,27)
InChIKeyICPPOIYDGTYLHE-UHFFFAOYSA-N
XLogP4.26
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 118139425) is tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate is Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2C)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is ICPPOIYDGTYLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14-9-16(7-8-17(14)11-24-21(29)30-22(3,4)5)19-15(2)10-23-20(27-19)26-18-12-25-28(6)13-18/h7-10,12-13H,11H2,1-6H3,(H,24,29)(H,23,26,27).
What are the key properties of tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 408.51 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-methyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 118139425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).