(3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione

C26H28FN5O5 — CID 176935483

IUPAC(3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccc(-c3cn([C@H]4CCC(=O)NC4=O)c(=O)o3)c(F)c2)nc(N)c1NCC1CCOCC1
InChIInChI=1S/C26H28FN5O5/c1-14-10-19(30-24(28)23(14)29-12-15-6-8-36-9-7-15)16-2-3-17(18(27)11-16)21-13-32(26(35)37-21)20-4-5-22(33)31-25(20)34/h2-3,10-11,13,15,20,29H,4-9,12H2,1H3,(H2,28,30)(H,31,33,34)/t20-/m0/s1
InChIKeyHJXWHSJHAJGNDJ-FQEVSTJZSA-N
MW509.54 g/mol
LogP3.02
Rot. Bonds6

About (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione

(3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione (PubChem CID 176935483) has the molecular formula C26H28FN5O5 and a molecular weight of 509.54 g/mol. Its IUPAC name is (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione
PubChem CID176935483
Molecular FormulaC26H28FN5O5
Molecular Weight509.54 g/mol
Exact Mass509.21
IUPAC Name(3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccc(-c3cn([C@H]4CCC(=O)NC4=O)c(=O)o3)c(F)c2)nc(N)c1NCC1CCOCC1
InChIInChI=1S/C26H28FN5O5/c1-14-10-19(30-24(28)23(14)29-12-15-6-8-36-9-7-15)16-2-3-17(18(27)11-16)21-13-32(26(35)37-21)20-4-5-22(33)31-25(20)34/h2-3,10-11,13,15,20,29H,4-9,12H2,1H3,(H2,28,30)(H,31,33,34)/t20-/m0/s1
InChIKeyHJXWHSJHAJGNDJ-FQEVSTJZSA-N
XLogP3.02
TPSA141.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3S)-3-[5-[4-(6-amino-4,5-dimethyl-2-pyridinyl)-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione
CID 172581342
3-[6-(6-amino-3-fluoro-4-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077066
3-[6-[2-(2-fluoro-4-methylphenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075108
3-[6-[2-(2-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075791
3-[6-[2-(4-chloro-3-fluorophenyl)-1-methylimidazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075702
3,5-difluoro-6-N-(oxan-4-ylmethyl)pyridine-2,6-diamine
CID 114074477
3-[6-[6-(cyclopropylmethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167935400
5-[[(6-amino-2-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733851
3,4-difluoro-2-N-(oxan-4-ylmethyl)benzene-1,2-diamine
CID 55225841
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924
5-methyl-2-N-(oxan-4-ylmethyl)pyridine-2,4-diamine
CID 83265643
3-(7-fluoro-6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;oxan-3-amine
CID 169190637

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione (CID 176935483) is (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione is Cc1cc(-c2ccc(-c3cn([C@H]4CCC(=O)NC4=O)c(=O)o3)c(F)c2)nc(N)c1NCC1CCOCC1.
What is the InChIKey of (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione?
The InChIKey is HJXWHSJHAJGNDJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28FN5O5/c1-14-10-19(30-24(28)23(14)29-12-15-6-8-36-9-7-15)16-2-3-17(18(27)11-16)21-13-32(26(35)37-21)20-4-5-22(33)31-25(20)34/h2-3,10-11,13,15,20,29H,4-9,12H2,1H3,(H2,28,30)(H,31,33,34)/t20-/m0/s1.
What are the key properties of (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione?
(3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione has a molecular weight of 509.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[4-[6-amino-4-methyl-5-(oxan-4-ylmethylamino)-2-pyridinyl]-2-fluorophenyl]-2-oxo-1,3-oxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 176935483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).