tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate

C26H29ClN6O3 — CID 146561895

IUPACtert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(COc2c(Cl)ncnc2-c2cnn(-c3ccccc3C#N)c2)CC1
InChIInChI=1S/C26H29ClN6O3/c1-26(2,3)36-25(34)32-20-10-8-17(9-11-20)15-35-23-22(29-16-30-24(23)27)19-13-31-33(14-19)21-7-5-4-6-18(21)12-28/h4-7,13-14,16-17,20H,8-11,15H2,1-3H3,(H,32,34)
InChIKeyPWLQLIXYVGBFPG-UHFFFAOYSA-N
MW509.01 g/mol
LogP5.32
Rot. Bonds6

About tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate

tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate (PubChem CID 146561895) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
PubChem CID146561895
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Nametert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(COc2c(Cl)ncnc2-c2cnn(-c3ccccc3C#N)c2)CC1
InChIInChI=1S/C26H29ClN6O3/c1-26(2,3)36-25(34)32-20-10-8-17(9-11-20)15-35-23-22(29-16-30-24(23)27)19-13-31-33(14-19)21-7-5-4-6-18(21)12-28/h4-7,13-14,16-17,20H,8-11,15H2,1-3H3,(H,32,34)
InChIKeyPWLQLIXYVGBFPG-UHFFFAOYSA-N
XLogP5.32
TPSA114.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-[[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 147157776
tert-butyl N-[4-[2-[4-chloro-6-[1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrimidin-5-yl]oxyethyl]cyclohexyl]carbamate
CID 146561883
tert-butyl N-[4-[[4-chloro-6-[1-(4-ethylsulfonyl-2-fluorophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 146561700
tert-butyl N-[4-[[4-chloro-6-[1-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate
CID 146561925
[4-[[4-chloro-6-[1-(2-fluoro-6-methylphenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamic acid
CID 146502667
tert-butyl N-[4-[(6-fluoro-4-methyl-3-oxoquinoxalin-5-yl)oxymethyl]cyclohexyl]carbamate
CID 91339553
tert-butyl N-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]carbamate
CID 55736897
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171731010
tert-butyl N-[(3S)-1-(3-cyanoquinolin-4-yl)pyrrolidin-3-yl]carbamate
CID 133380947
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
tert-butyl N-[1-(3-chloroquinolin-4-yl)piperidin-4-yl]carbamate
CID 139326760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate (CID 146561895) is tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(COc2c(Cl)ncnc2-c2cnn(-c3ccccc3C#N)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
The InChIKey is PWLQLIXYVGBFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-26(2,3)36-25(34)32-20-10-8-17(9-11-20)15-35-23-22(29-16-30-24(23)27)19-13-31-33(14-19)21-7-5-4-6-18(21)12-28/h4-7,13-14,16-17,20H,8-11,15H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate has a molecular weight of 509.01 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-chloro-6-[1-(2-cyanophenyl)pyrazol-4-yl]pyrimidin-5-yl]oxymethyl]cyclohexyl]carbamate is sourced from PubChem (CID 146561895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).