acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane

C29H42ClN7O — CID 142040063

IUPACacetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane
SMILESC#C.CC.CC1CCCCC1.CCNc1nc(NCC(=O)NCc2ccc(Cl)cc2)cc(-n2ccnc2)n1
InChIInChI=1S/C18H20ClN7O.C7H14.C2H6.C2H2/c1-2-21-18-24-15(9-16(25-18)26-8-7-20-12-26)22-11-17(27)23-10-13-3-5-14(19)6-4-13;1-7-5-3-2-4-6-7;2*1-2/h3-9,12H,2,10-11H2,1H3,(H,23,27)(H2,21,22,24,25);7H,2-6H2,1H3;1-2H3;1-2H
InChIKeyRIYMWUYSWZRUTP-UHFFFAOYSA-N
MW540.16 g/mol
LogP6.34
Rot. Bonds8

About acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane

acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane (PubChem CID 142040063) has the molecular formula C29H42ClN7O and a molecular weight of 540.16 g/mol. Its IUPAC name is acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane.

Molecular Properties

Compound Nameacetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane
PubChem CID142040063
Molecular FormulaC29H42ClN7O
Molecular Weight540.16 g/mol
Exact Mass539.31
IUPAC Nameacetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane
SMILESC#C.CC.CC1CCCCC1.CCNc1nc(NCC(=O)NCc2ccc(Cl)cc2)cc(-n2ccnc2)n1
InChIInChI=1S/C18H20ClN7O.C7H14.C2H6.C2H2/c1-2-21-18-24-15(9-16(25-18)26-8-7-20-12-26)22-11-17(27)23-10-13-3-5-14(19)6-4-13;1-7-5-3-2-4-6-7;2*1-2/h3-9,12H,2,10-11H2,1H3,(H,23,27)(H2,21,22,24,25);7H,2-6H2,1H3;1-2H3;1-2H
InChIKeyRIYMWUYSWZRUTP-UHFFFAOYSA-N
XLogP6.34
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.16
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 142039666
2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 142039834
N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide
CID 142039941
N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
CID 142039712
2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane
CID 142039932
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
CID 20814782
(2R)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122176
2-N-[(3-chlorophenyl)methyl]-4-N-[2-[(4-fluorophenyl)methylamino]ethyl]-6-imidazol-1-ylpyrimidine-2,4-diamine;ethene;methylcyclohexane
CID 142039679
3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122172
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane
CID 142039654

Frequently Asked Questions

What is the IUPAC name of acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane?
The IUPAC name of acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane (CID 142040063) is acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane.
What is the SMILES notation for acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane?
The canonical SMILES for acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane is C#C.CC.CC1CCCCC1.CCNc1nc(NCC(=O)NCc2ccc(Cl)cc2)cc(-n2ccnc2)n1.
What is the InChIKey of acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane?
The InChIKey is RIYMWUYSWZRUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN7O.C7H14.C2H6.C2H2/c1-2-21-18-24-15(9-16(25-18)26-8-7-20-12-26)22-11-17(27)23-10-13-3-5-14(19)6-4-13;1-7-5-3-2-4-6-7;2*1-2/h3-9,12H,2,10-11H2,1H3,(H,23,27)(H2,21,22,24,25);7H,2-6H2,1H3;1-2H3;1-2H.
What are the key properties of acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane?
acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane has a molecular weight of 540.16 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane is sourced from PubChem (CID 142040063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).