N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane

C30H58FN5O — CID 156872232

IUPACN-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane
SMILESC.CC.CC.CCC1CCN(CC(N)=O)CC1.Cc1ncnc(N(CC2CCCCC2)C2CCC2)c1F
InChIInChI=1S/C16H24FN3.C9H18N2O.2C2H6.CH4/c1-12-15(17)16(19-11-18-12)20(14-8-5-9-14)10-13-6-3-2-4-7-13;1-2-8-3-5-11(6-4-8)7-9(10)12;2*1-2;/h11,13-14H,2-10H2,1H3;8H,2-7H2,1H3,(H2,10,12);2*1-2H3;1H4
InChIKeyVQAUJAJPMKFVNR-UHFFFAOYSA-N
MW523.83 g/mol
LogP7.15
Rot. Bonds7

About N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane

N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane (PubChem CID 156872232) has the molecular formula C30H58FN5O and a molecular weight of 523.83 g/mol. Its IUPAC name is N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane.

Molecular Properties

Compound NameN-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane
PubChem CID156872232
Molecular FormulaC30H58FN5O
Molecular Weight523.83 g/mol
Exact Mass523.46
IUPAC NameN-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane
SMILESC.CC.CC.CCC1CCN(CC(N)=O)CC1.Cc1ncnc(N(CC2CCCCC2)C2CCC2)c1F
InChIInChI=1S/C16H24FN3.C9H18N2O.2C2H6.CH4/c1-12-15(17)16(19-11-18-12)20(14-8-5-9-14)10-13-6-3-2-4-7-13;1-2-8-3-5-11(6-4-8)7-9(10)12;2*1-2;/h11,13-14H,2-10H2,1H3;8H,2-7H2,1H3,(H2,10,12);2*1-2H3;1H4
InChIKeyVQAUJAJPMKFVNR-UHFFFAOYSA-N
XLogP7.15
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.83
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[[6-[cyclobutyl-[[4-(1,1-difluoroethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 165083014
2-(4-ethylpiperidin-1-yl)acetamide
CID 23381133
2-[4-[[4-[cyclohexylmethyl(ethyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;methane
CID 156872317
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-5-fluoro-6-methylpyrimidin-4-amine
CID 114045714
2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156792546
2-[(3S,4S)-4-[[[6-[cyclopropyl-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506175
2-[(3R,4R)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872275
2-[(3S,4S)-4-[[[6-[cyclobutyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511641
2-[4-[[4-[ethyl(methyl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]acetamide;trifluoromethylcyclohexane
CID 156872287
2-[(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872283
2-[4-[[[6-[cyclopropyl-[(4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]acetamide
CID 160973775
2-[(3R,4R)-4-[[[6-[cyclopropyl-[(3-methoxyphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 158506173

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane?
The IUPAC name of N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane (CID 156872232) is N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane.
What is the SMILES notation for N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane?
The canonical SMILES for N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane is C.CC.CC.CCC1CCN(CC(N)=O)CC1.Cc1ncnc(N(CC2CCCCC2)C2CCC2)c1F.
What is the InChIKey of N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane?
The InChIKey is VQAUJAJPMKFVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3.C9H18N2O.2C2H6.CH4/c1-12-15(17)16(19-11-18-12)20(14-8-5-9-14)10-13-6-3-2-4-7-13;1-2-8-3-5-11(6-4-8)7-9(10)12;2*1-2;/h11,13-14H,2-10H2,1H3;8H,2-7H2,1H3,(H2,10,12);2*1-2H3;1H4.
What are the key properties of N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane?
N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane has a molecular weight of 523.83 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-(cyclohexylmethyl)-5-fluoro-6-methylpyrimidin-4-amine;ethane;2-(4-ethylpiperidin-1-yl)acetamide;methane is sourced from PubChem (CID 156872232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).