1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane

C23H28FN7O — CID 159097946

IUPAC1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane
SMILESC.Nc1cnc(-c2ccccc2F)nc1C(=O)Cc1cnccc1N1C[C@H](N)C[C@H](N)C1
InChIInChI=1S/C22H24FN7O.CH4/c23-17-4-2-1-3-16(17)22-28-10-18(26)21(29-22)20(31)7-13-9-27-6-5-19(13)30-11-14(24)8-15(25)12-30;/h1-6,9-10,14-15H,7-8,11-12,24-26H2;1H4/t14-,15+;
InChIKeyKCXGEJNFIVHXCE-KBGJBQQCSA-N
MW437.52 g/mol
LogP2.19
Rot. Bonds5

About 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane

1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane (PubChem CID 159097946) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane.

Molecular Properties

Compound Name1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane
PubChem CID159097946
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC Name1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane
SMILESC.Nc1cnc(-c2ccccc2F)nc1C(=O)Cc1cnccc1N1C[C@H](N)C[C@H](N)C1
InChIInChI=1S/C22H24FN7O.CH4/c23-17-4-2-1-3-16(17)22-28-10-18(26)21(29-22)20(31)7-13-9-27-6-5-19(13)30-11-14(24)8-15(25)12-30;/h1-6,9-10,14-15H,7-8,11-12,24-26H2;1H4/t14-,15+;
InChIKeyKCXGEJNFIVHXCE-KBGJBQQCSA-N
XLogP2.19
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-[3-amino-5-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-[6-(2,6-difluorophenyl)-3-fluoro-2-pyridinyl]ethanone
CID 159639493
2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 147999209
3-[5-amino-6-[2-[4-[(3S,5S)-3-amino-5-hydroxypiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]-4-fluoro-N-propan-2-ylbenzamide
CID 158185517
2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone
CID 157420372
1-[3-amino-6-(2,6-difluorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 147319320
1-[3-amino-6-(2-chlorophenyl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 149024931
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
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
6-[5-amino-6-[2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]acetyl]-2-pyridinyl]pyridine-3-carboxamide
CID 157102130
1-[3-amino-6-(2-aminopyrimidin-4-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
CID 158451136
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane?
The IUPAC name of 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane (CID 159097946) is 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane.
What is the SMILES notation for 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane?
The canonical SMILES for 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane is C.Nc1cnc(-c2ccccc2F)nc1C(=O)Cc1cnccc1N1C[C@H](N)C[C@H](N)C1.
What is the InChIKey of 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane?
The InChIKey is KCXGEJNFIVHXCE-KBGJBQQCSA-N. The full InChI is InChI=1S/C22H24FN7O.CH4/c23-17-4-2-1-3-16(17)22-28-10-18(26)21(29-22)20(31)7-13-9-27-6-5-19(13)30-11-14(24)8-15(25)12-30;/h1-6,9-10,14-15H,7-8,11-12,24-26H2;1H4/t14-,15+;.
What are the key properties of 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane?
1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane has a molecular weight of 437.52 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(2-fluorophenyl)pyrimidin-4-yl]-2-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-3-pyridinyl]ethanone;methane is sourced from PubChem (CID 159097946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).