N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide

C28H34FN5O — CID 141223984

IUPACN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
SMILESCc1nc(NC2CCC(NC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)CC2)cc(N(C)C)n1
InChIInChI=1S/C28H34FN5O/c1-18(21-10-15-24(25(29)16-21)20-8-6-5-7-9-20)28(35)33-23-13-11-22(12-14-23)32-26-17-27(34(3)4)31-19(2)30-26/h5-10,15-18,22-23H,11-14H2,1-4H3,(H,33,35)(H,30,31,32)
InChIKeyJSLCCFGNECQDSL-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.30
Rot. Bonds7

About N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide (PubChem CID 141223984) has the molecular formula C28H34FN5O and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide.

Molecular Properties

Compound NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
PubChem CID141223984
Molecular FormulaC28H34FN5O
Molecular Weight475.61 g/mol
Exact Mass475.27
IUPAC NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
SMILESCc1nc(NC2CCC(NC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)CC2)cc(N(C)C)n1
InChIInChI=1S/C28H34FN5O/c1-18(21-10-15-24(25(29)16-21)20-8-6-5-7-9-20)28(35)33-23-13-11-22(12-14-23)32-26-17-27(34(3)4)31-19(2)30-26/h5-10,15-18,22-23H,11-14H2,1-4H3,(H,33,35)(H,30,31,32)
InChIKeyJSLCCFGNECQDSL-UHFFFAOYSA-N
XLogP5.30
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide (CID 141223984) is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide.
What is the SMILES notation for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The canonical SMILES for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide is Cc1nc(NC2CCC(NC(=O)C(C)c3ccc(-c4ccccc4)c(F)c3)CC2)cc(N(C)C)n1.
What is the InChIKey of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The InChIKey is JSLCCFGNECQDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O/c1-18(21-10-15-24(25(29)16-21)20-8-6-5-7-9-20)28(35)33-23-13-11-22(12-14-23)32-26-17-27(34(3)4)31-19(2)30-26/h5-10,15-18,22-23H,11-14H2,1-4H3,(H,33,35)(H,30,31,32).
What are the key properties of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide has a molecular weight of 475.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide is sourced from PubChem (CID 141223984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).