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

C22H28N6O2 — CID 118155926

IUPACtert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N6O2/c1-14-11-16(7-8-18(14)15(2)25-21(29)30-22(3,4)5)19-9-10-23-20(27-19)26-17-12-24-28(6)13-17/h7-13,15H,1-6H3,(H,25,29)(H,23,26,27)
InChIKeyUAIBMNDVAPIZPJ-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.51
Rot. Bonds5

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

tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate (PubChem CID 118155926) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate
PubChem CID118155926
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Nametert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H28N6O2/c1-14-11-16(7-8-18(14)15(2)25-21(29)30-22(3,4)5)19-9-10-23-20(27-19)26-17-12-24-28(6)13-17/h7-13,15H,1-6H3,(H,25,29)(H,23,26,27)
InChIKeyUAIBMNDVAPIZPJ-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate (CID 118155926) is tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate?
The InChIKey is UAIBMNDVAPIZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14-11-16(7-8-18(14)15(2)25-21(29)30-22(3,4)5)19-9-10-23-20(27-19)26-17-12-24-28(6)13-17/h7-13,15H,1-6H3,(H,25,29)(H,23,26,27).
What are the key properties of tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate?
tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate has a molecular weight of 408.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 118155926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).