(2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C26H30ClFN6O5 — CID 155345073

IUPAC(2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H30ClFN6O5/c1-14(12-35)30-26-29-10-20(27)23(32-26)17-8-22-25(38)34(5-4-33(22)11-17)15(2)24(37)31-21(13-36)16-6-18(28)9-19(7-16)39-3/h6-11,14-15,21,35-36H,4-5,12-13H2,1-3H3,(H,31,37)(H,29,30,32)/t14-,15+,21+/m0/s1
InChIKeyJVIVEXNLJPAUFS-PDSXEYIOSA-N
MW561.01 g/mol
LogP2.23
Rot. Bonds10

About (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 155345073) has the molecular formula C26H30ClFN6O5 and a molecular weight of 561.01 g/mol. Its IUPAC name is (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID155345073
Molecular FormulaC26H30ClFN6O5
Molecular Weight561.01 g/mol
Exact Mass560.20
IUPAC Name(2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C26H30ClFN6O5/c1-14(12-35)30-26-29-10-20(27)23(32-26)17-8-22-25(38)34(5-4-33(22)11-17)15(2)24(37)31-21(13-36)16-6-18(28)9-19(7-16)39-3/h6-11,14-15,21,35-36H,4-5,12-13H2,1-3H3,(H,31,37)(H,29,30,32)/t14-,15+,21+/m0/s1
InChIKeyJVIVEXNLJPAUFS-PDSXEYIOSA-N
XLogP2.23
TPSA141.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.01
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 155345073) is (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is JVIVEXNLJPAUFS-PDSXEYIOSA-N. The full InChI is InChI=1S/C26H30ClFN6O5/c1-14(12-35)30-26-29-10-20(27)23(32-26)17-8-22-25(38)34(5-4-33(22)11-17)15(2)24(37)31-21(13-36)16-6-18(28)9-19(7-16)39-3/h6-11,14-15,21,35-36H,4-5,12-13H2,1-3H3,(H,31,37)(H,29,30,32)/t14-,15+,21+/m0/s1.
What are the key properties of (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 561.01 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[7-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 155345073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).