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

C22H21F3N6O — CID 159989441

IUPAC1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
SMILESNc1cnc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1CC[C@@H](F)[C@H](N)C1
InChIInChI=1S/C22H21F3N6O/c23-13-5-7-31(11-17(13)27)18-4-6-28-9-12(18)8-19(32)21-16(26)10-29-22(30-21)20-14(24)2-1-3-15(20)25/h1-4,6,9-10,13,17H,5,7-8,11,26-27H2/t13-,17-/m1/s1
InChIKeyOGTMOLYFZUBXAI-CXAGYDPISA-N
MW442.45 g/mol
LogP2.70
Rot. Bonds5

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

1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 159989441) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
PubChem CID159989441
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
SMILESNc1cnc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1CC[C@@H](F)[C@H](N)C1
InChIInChI=1S/C22H21F3N6O/c23-13-5-7-31(11-17(13)27)18-4-6-28-9-12(18)8-19(32)21-16(26)10-29-22(30-21)20-14(24)2-1-3-15(20)25/h1-4,6,9-10,13,17H,5,7-8,11,26-27H2/t13-,17-/m1/s1
InChIKeyOGTMOLYFZUBXAI-CXAGYDPISA-N
XLogP2.70
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane
CID 159097946
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 147319320
2-[4-[(3S,4S)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 159034664
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
2-[3-amino-2-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]quinolin-7-yl]-3-fluorobenzamide
CID 161025500
2-[4-[3-amino-5-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-3-fluoro-2-pyridinyl]ethanone
CID 159639493
1-[3-amino-6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]-2-[4-[(3R,4S,5S)-3-amino-5-methyl-4-(triazol-1-yl)piperidin-1-yl]-3-pyridinyl]ethanone
CID 147214732
2-[4-[(3R,4R)-3-amino-4-hydroxypiperidin-1-yl]-3-pyridinyl]-1-[3-amino-6-(1,3-thiazol-2-yl)-2-pyridinyl]ethanone
CID 160562966
3-[5-amino-6-[2-[4-(3-amino-4-methoxypiperidin-1-yl)-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
CID 158526706
2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 147999209
1-[3-amino-6-(3-butoxy-2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 157344941
6-[5-amino-6-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]pyridine-3-carboxamide
CID 157102130

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone?
The IUPAC name of 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) is 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone is Nc1cnc(-c2c(F)cccc2F)nc1C(=O)Cc1cnccc1N1CC[C@@H](F)[C@H](N)C1.
What is the InChIKey of 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone?
The InChIKey is OGTMOLYFZUBXAI-CXAGYDPISA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-13-5-7-31(11-17(13)27)18-4-6-28-9-12(18)8-19(32)21-16(26)10-29-22(30-21)20-14(24)2-1-3-15(20)25/h1-4,6,9-10,13,17H,5,7-8,11,26-27H2/t13-,17-/m1/s1.
What are the key properties of 1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone?
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 442.45 g/mol, XLogP of 2.70, 5 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-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 159989441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).