tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate

C30H35N5O3 — CID 156891578

IUPACtert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc(N2CCCCC2)n1
InChIInChI=1S/C30H35N5O3/c1-21-33-27(35-16-6-5-7-17-35)19-28(34-21)37-26-18-23(20-31)10-13-25(26)24-11-8-22(9-12-24)14-15-32-29(36)38-30(2,3)4/h8-13,18-19H,5-7,14-17H2,1-4H3,(H,32,36)
InChIKeyUPFUDJTWRCRFSD-UHFFFAOYSA-N
MW513.64 g/mol
LogP6.17
Rot. Bonds7

About tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate (PubChem CID 156891578) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
PubChem CID156891578
Molecular FormulaC30H35N5O3
Molecular Weight513.64 g/mol
Exact Mass513.27
IUPAC Nametert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate
SMILESCc1nc(Oc2cc(C#N)ccc2-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc(N2CCCCC2)n1
InChIInChI=1S/C30H35N5O3/c1-21-33-27(35-16-6-5-7-17-35)19-28(34-21)37-26-18-23(20-31)10-13-25(26)24-11-8-22(9-12-24)14-15-32-29(36)38-30(2,3)4/h8-13,18-19H,5-7,14-17H2,1-4H3,(H,32,36)
InChIKeyUPFUDJTWRCRFSD-UHFFFAOYSA-N
XLogP6.17
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate with MolForge

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Related Compounds

4-[4-(1-amino-2-hydroxypropan-2-yl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429231
tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate
CID 134604621
4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
4-[5-(1-aminoethyl)pyrimidin-2-yl]-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxybenzonitrile
CID 175405974
tert-butyl N-[2-[[4-(4-cyanophenyl)-6-morpholin-4-ylpyrimidin-2-yl]amino]ethyl]carbamate
CID 131723670
tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate
CID 145433533
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
N-[2-(4-chlorophenyl)ethyl]-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868832
6-(azepan-1-yl)-N-[2-(4-chlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 112874928
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 90654583
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-[(2S)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]oxybenzonitrile
CID 156891645
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate (CID 156891578) is tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate is Cc1nc(Oc2cc(C#N)ccc2-c2ccc(CCNC(=O)OC(C)(C)C)cc2)cc(N2CCCCC2)n1.
What is the InChIKey of tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate?
The InChIKey is UPFUDJTWRCRFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c1-21-33-27(35-16-6-5-7-17-35)19-28(34-21)37-26-18-23(20-31)10-13-25(26)24-11-8-22(9-12-24)14-15-32-29(36)38-30(2,3)4/h8-13,18-19H,5-7,14-17H2,1-4H3,(H,32,36).
What are the key properties of tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-cyano-2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyphenyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 156891578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).