1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone

C26H34N6O4 — CID 118881043

IUPAC1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(C)=O)[C@@H](C)C3)n2)c1
InChIInChI=1S/C26H34N6O4/c1-16-14-31(9-10-32(16)19(4)33)24-12-23(25-17(2)30-36-18(25)3)28-26(29-24)20-7-6-8-22(11-20)35-15-21(34)13-27-5/h6-8,11-12,16,21,27,34H,9-10,13-15H2,1-5H3/t16-,21?/m0/s1
InChIKeyGKIQKFAPXLGCAE-BJQOMGFOSA-N
MW494.60 g/mol
LogP2.43
Rot. Bonds8

About 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone

1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118881043) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID118881043
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(C)=O)[C@@H](C)C3)n2)c1
InChIInChI=1S/C26H34N6O4/c1-16-14-31(9-10-32(16)19(4)33)24-12-23(25-17(2)30-36-18(25)3)28-26(29-24)20-7-6-8-22(11-20)35-15-21(34)13-27-5/h6-8,11-12,16,21,27,34H,9-10,13-15H2,1-5H3/t16-,21?/m0/s1
InChIKeyGKIQKFAPXLGCAE-BJQOMGFOSA-N
XLogP2.43
TPSA116.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone (CID 118881043) is 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(C(C)=O)[C@@H](C)C3)n2)c1.
What is the InChIKey of 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is GKIQKFAPXLGCAE-BJQOMGFOSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-16-14-31(9-10-32(16)19(4)33)24-12-23(25-17(2)30-36-18(25)3)28-26(29-24)20-7-6-8-22(11-20)35-15-21(34)13-27-5/h6-8,11-12,16,21,27,34H,9-10,13-15H2,1-5H3/t16-,21?/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone?
1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 494.60 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118881043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).