N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane

C25H33N5O2 — CID 176984874

IUPACN-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane
SMILESCC.Cc1cc(ON2CC3(CC(NC(=O)c4cnc(C(C)C)nc4)C3)C2)cc(C)c1C#N
InChIInChI=1S/C23H27N5O2.C2H6/c1-14(2)21-25-10-17(11-26-21)22(29)27-18-7-23(8-18)12-28(13-23)30-19-5-15(3)20(9-24)16(4)6-19;1-2/h5-6,10-11,14,18H,7-8,12-13H2,1-4H3,(H,27,29);1-2H3
InChIKeyYVANNSMGTHIOEH-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.30
Rot. Bonds5

About N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane

N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane (PubChem CID 176984874) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane.

Molecular Properties

Compound NameN-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane
PubChem CID176984874
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane
SMILESCC.Cc1cc(ON2CC3(CC(NC(=O)c4cnc(C(C)C)nc4)C3)C2)cc(C)c1C#N
InChIInChI=1S/C23H27N5O2.C2H6/c1-14(2)21-25-10-17(11-26-21)22(29)27-18-7-23(8-18)12-28(13-23)30-19-5-15(3)20(9-24)16(4)6-19;1-2/h5-6,10-11,14,18H,7-8,12-13H2,1-4H3,(H,27,29);1-2H3
InChIKeyYVANNSMGTHIOEH-UHFFFAOYSA-N
XLogP4.30
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-cyano-3,5-dimethylphenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpyrimidine-5-carboxamide
CID 163268092
N-[(1R,3R)-3-(4-cyano-3,5-dimethylphenoxy)cyclopentyl]-2-methylpyrimidine-5-carboxamide
CID 163267588
N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 176985888
ethane;4-hydroxy-2-propylbenzonitrile;molecular hydrogen;2-propan-2-yl-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
CID 171081837
molecular hydrogen;N-(2,2,3,4,4-pentamethylcyclobutyl)-2-propan-2-ylpyrimidine-5-carboxamide
CID 176982669
N-[(3S,3aR,6S,6aR)-3-acetamido-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 167817937
6-bromo-3-cyano-N-(3,3-difluorocyclobutyl)-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 172615541
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-methylpyrimidine-5-carboxamide
CID 170392060
5-chloro-6-[2-cyano-3-(1H-pyrazol-4-yl)phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridine-3-carboxamide
CID 123958726
N-[3-(4-cyano-3-methylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-propan-2-ylpyrazine-2-carboxamide;molecular hydrogen
CID 176982690
N-[3-(4-cyano-2,3-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 177123129
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxyspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 138704198

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane?
The IUPAC name of N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane (CID 176984874) is N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane.
What is the SMILES notation for N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane?
The canonical SMILES for N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane is CC.Cc1cc(ON2CC3(CC(NC(=O)c4cnc(C(C)C)nc4)C3)C2)cc(C)c1C#N.
What is the InChIKey of N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane?
The InChIKey is YVANNSMGTHIOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2H6/c1-14(2)21-25-10-17(11-26-21)22(29)27-18-7-23(8-18)12-28(13-23)30-19-5-15(3)20(9-24)16(4)6-19;1-2/h5-6,10-11,14,18H,7-8,12-13H2,1-4H3,(H,27,29);1-2H3.
What are the key properties of N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane?
N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane has a molecular weight of 435.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyano-3,5-dimethylphenoxy)-2-azaspiro[3.3]heptan-6-yl]-2-propan-2-ylpyrimidine-5-carboxamide;ethane is sourced from PubChem (CID 176984874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).