tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate

C22H25N7O2 — CID 156891537

IUPACtert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnc(-c2ccc(C#N)cc2Cn2cc(N)cn2)nc1
InChIInChI=1S/C22H25N7O2/c1-22(2,3)31-21(30)25-7-6-16-10-26-20(27-11-16)19-5-4-15(9-23)8-17(19)13-29-14-18(24)12-28-29/h4-5,8,10-12,14H,6-7,13,24H2,1-3H3,(H,25,30)
InChIKeyZEENPHQISSUKQO-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.91
Rot. Bonds6

About tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate

tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate (PubChem CID 156891537) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
PubChem CID156891537
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Nametert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cnc(-c2ccc(C#N)cc2Cn2cc(N)cn2)nc1
InChIInChI=1S/C22H25N7O2/c1-22(2,3)31-21(30)25-7-6-16-10-26-20(27-11-16)19-5-4-15(9-23)8-17(19)13-29-14-18(24)12-28-29/h4-5,8,10-12,14H,6-7,13,24H2,1-3H3,(H,25,30)
InChIKeyZEENPHQISSUKQO-UHFFFAOYSA-N
XLogP2.91
TPSA131.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[2-[2-[4-cyano-2-[methyl-(1-methyl-3-phenylpyrazol-5-yl)amino]phenyl]pyrimidin-5-yl]ethyl]carbamate
CID 156891486
tert-butyl N-[2-[2-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)-(cyanomethoxy)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate
CID 156891315
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[2-(6-amino-3-pyridinyl)ethyl]carbamate
CID 86238106
tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate
CID 114517811
tert-butyl N-[2-(4-cyano-2,6-dimethylphenyl)ethyl]carbamate
CID 86663447
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
4-[5-(2-aminoethyl)pyrimidin-2-yl]-3-[[4-(2-methylpropyl)triazol-1-yl]methyl]benzonitrile
CID 167429738
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[2-(4-aminopyrazol-1-yl)propyl]carbamate
CID 84728085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate (CID 156891537) is tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(C#N)cc2Cn2cc(N)cn2)nc1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate?
The InChIKey is ZEENPHQISSUKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-22(2,3)31-21(30)25-7-6-16-10-26-20(27-11-16)19-5-4-15(9-23)8-17(19)13-29-14-18(24)12-28-29/h4-5,8,10-12,14H,6-7,13,24H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate?
tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate has a molecular weight of 419.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[(4-aminopyrazol-1-yl)methyl]-4-cyanophenyl]pyrimidin-5-yl]ethyl]carbamate is sourced from PubChem (CID 156891537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).