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

C28H31FN8O4 — CID 155351468

IUPAC(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)c1
InChIInChI=1S/C28H31FN8O4/c1-16-13-30-28(33-24-5-6-31-35(24)3)34-25(16)19-11-23-27(40)37(8-7-36(23)14-19)17(2)26(39)32-22(15-38)18-9-20(29)12-21(10-18)41-4/h5-6,9-14,17,22,38H,7-8,15H2,1-4H3,(H,32,39)(H,30,33,34)/t17-,22+/m0/s1
InChIKeyUNGAROCINJNPHD-HTAPYJJXSA-N
MW562.61 g/mol
LogP2.57
Rot. Bonds9

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

(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide (PubChem CID 155351468) has the molecular formula C28H31FN8O4 and a molecular weight of 562.61 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide
PubChem CID155351468
Molecular FormulaC28H31FN8O4
Molecular Weight562.61 g/mol
Exact Mass562.25
IUPAC Name(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)c1
InChIInChI=1S/C28H31FN8O4/c1-16-13-30-28(33-24-5-6-31-35(24)3)34-25(16)19-11-23-27(40)37(8-7-36(23)14-19)17(2)26(39)32-22(15-38)18-9-20(29)12-21(10-18)41-4/h5-6,9-14,17,22,38H,7-8,15H2,1-4H3,(H,32,39)(H,30,33,34)/t17-,22+/m0/s1
InChIKeyUNGAROCINJNPHD-HTAPYJJXSA-N
XLogP2.57
TPSA139.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide (CID 155351468) is (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide?
The InChIKey is UNGAROCINJNPHD-HTAPYJJXSA-N. The full InChI is InChI=1S/C28H31FN8O4/c1-16-13-30-28(33-24-5-6-31-35(24)3)34-25(16)19-11-23-27(40)37(8-7-36(23)14-19)17(2)26(39)32-22(15-38)18-9-20(29)12-21(10-18)41-4/h5-6,9-14,17,22,38H,7-8,15H2,1-4H3,(H,32,39)(H,30,33,34)/t17-,22+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide?
(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide has a molecular weight of 562.61 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]propanamide is sourced from PubChem (CID 155351468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).