N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide

C29H36ClN5O2 — CID 176982752

IUPACN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide
SMILESCC1CCC2(CC1)CN(c1ncc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cn1)C2
InChIInChI=1S/C29H36ClN5O2/c1-18-8-10-29(11-9-18)16-35(17-29)26-32-14-20(15-33-26)23(36)34-24-27(2,3)25(28(24,4)5)37-21-7-6-19(13-31)22(30)12-21/h6-7,12,14-15,18,24-25H,8-11,16-17H2,1-5H3,(H,34,36)
InChIKeyZTHSDMOWVZOZDF-UHFFFAOYSA-N
MW522.09 g/mol
LogP5.63
Rot. Bonds5

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide (PubChem CID 176982752) has the molecular formula C29H36ClN5O2 and a molecular weight of 522.09 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide
PubChem CID176982752
Molecular FormulaC29H36ClN5O2
Molecular Weight522.09 g/mol
Exact Mass521.26
IUPAC NameN-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide
SMILESCC1CCC2(CC1)CN(c1ncc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cn1)C2
InChIInChI=1S/C29H36ClN5O2/c1-18-8-10-29(11-9-18)16-35(17-29)26-32-14-20(15-33-26)23(36)34-24-27(2,3)25(28(24,4)5)37-21-7-6-19(13-31)22(30)12-21/h6-7,12,14-15,18,24-25H,8-11,16-17H2,1-5H3,(H,34,36)
InChIKeyZTHSDMOWVZOZDF-UHFFFAOYSA-N
XLogP5.63
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxamide
CID 176983003
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 134414205
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 134413961
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(2-hydroxyethoxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176982435
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[(3S)-3-(4-hydroxypiperidin-1-yl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984035
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide;ethane
CID 142409450
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 162688899
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(5-hydroxypent-3-ynyl)pyrimidine-5-carboxamide
CID 176983408
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[methyl(propyl)amino]pyridine-3-carboxamide
CID 135296462
2-chloro-N-methyl-4-[2,2,4,4-tetramethyl-3-(pyrimidine-5-carbonylamino)cyclobutyl]oxybenzonitrilium
CID 171083394
2-chloro-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4-trimethyl-4-propan-2-ylcyclobutyl]pyrimidine-5-carboxamide
CID 171070771
N-[3-(4-cyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxamide
CID 176984238

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide (CID 176982752) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide is CC1CCC2(CC1)CN(c1ncc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cn1)C2.
What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide?
The InChIKey is ZTHSDMOWVZOZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O2/c1-18-8-10-29(11-9-18)16-35(17-29)26-32-14-20(15-33-26)23(36)34-24-27(2,3)25(28(24,4)5)37-21-7-6-19(13-31)22(30)12-21/h6-7,12,14-15,18,24-25H,8-11,16-17H2,1-5H3,(H,34,36).
What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide?
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide has a molecular weight of 522.09 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 176982752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).