1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone

C25H27F2N5O2 — CID 147853496

IUPAC1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H]1C
InChIInChI=1S/C25H27F2N5O2/c1-13-8-14(9-19(28)24(13)34-2)16-6-7-30-11-15(16)10-21(33)23-20(29)12-31-25(32-23)22-17(26)4-3-5-18(22)27/h3-7,11-14,19,24H,8-10,28-29H2,1-2H3/t13-,14+,19+,24-/m0/s1
InChIKeyHVGWXBCRVNOGSN-LHVNUXSJSA-N
MW467.52 g/mol
LogP3.68
Rot. Bonds6

About 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone

1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone (PubChem CID 147853496) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
PubChem CID147853496
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone
SMILESCO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H]1C
InChIInChI=1S/C25H27F2N5O2/c1-13-8-14(9-19(28)24(13)34-2)16-6-7-30-11-15(16)10-21(33)23-20(29)12-31-25(32-23)22-17(26)4-3-5-18(22)27/h3-7,11-14,19,24H,8-10,28-29H2,1-2H3/t13-,14+,19+,24-/m0/s1
InChIKeyHVGWXBCRVNOGSN-LHVNUXSJSA-N
XLogP3.68
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone with MolForge

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Related Compounds

2-[4-[(1R,3R,4S,5S)-3-amino-5-methyl-4-methylsulfonylcyclohexyl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)pyrimidin-4-yl]ethanone
CID 158582236
2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1S,3S,4R,5R)-3-amino-4-ethoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone;2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 162265956
5-amino-N-[4-(3-amino-4-methoxy-5-methylcyclohexyl)-3-pyridinyl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123786027
2-[4-[(1R,3R,4R,5S)-3-amino-4-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-2-pyridinyl]ethanone
CID 148706033
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
CID 159989441
2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-4-propan-2-ylphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 147828522
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]ethanone
CID 160852286
2-[4-[(1R,3R,4S,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-3-methyl-2-pyridinyl]ethanone
CID 161256535
N-[(1S,2R,4R,6S)-2-amino-4-[3-[2-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-6-methylcyclohexyl]-2-methylpropanamide
CID 147387284
1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane
CID 159097946
2-[4-[(1R,3R,4Z,5S)-3-amino-4-methoxyimino-5-methylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]ethanone
CID 159465691
2-[4-[(1R,3R,4R,5S)-3-amino-4,5-dimethylcyclohexyl]-3-pyridinyl]-1-[6-(2,6-difluoro-3,4-dimethylphenyl)-5-fluoro-2-pyridinyl]ethanone
CID 161382616

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone (CID 147853496) is 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone is CO[C@@H]1[C@H](N)C[C@H](c2ccncc2CC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H]1C.
What is the InChIKey of 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone?
The InChIKey is HVGWXBCRVNOGSN-LHVNUXSJSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-13-8-14(9-19(28)24(13)34-2)16-6-7-30-11-15(16)10-21(33)23-20(29)12-31-25(32-23)22-17(26)4-3-5-18(22)27/h3-7,11-14,19,24H,8-10,28-29H2,1-2H3/t13-,14+,19+,24-/m0/s1.
What are the key properties of 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone?
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone has a molecular weight of 467.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(1R,3R,4S,5S)-3-amino-4-methoxy-5-methylcyclohexyl]-3-pyridinyl]ethanone is sourced from PubChem (CID 147853496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).