(2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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

C26H29ClFN7O5 — CID 155727089

About (2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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,3S)-2-hydroxy-3-methylaziridin-1-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 155727089) has the molecular formula C26H29ClFN7O5 and a molecular weight of 574.01 g/mol. Its IUPAC name is (2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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,3S)-2-hydroxy-3-methylaziridin-1-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: 155727089
• Molecular Formula: C26H29ClFN7O5
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.19
• IUPAC Name: (2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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
• SMILES: COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(NN5[C@@H](C)[C@@H]5O)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C26H29ClFN7O5/c1-13(23(37)30-20(12-36)15-6-17(28)9-18(7-15)40-3)34-5-4-33-11-16(8-21(33)25(34)39)22-19(27)10-29-26(31-22)32-35-14(2)24(35)38/h6-11,13-14,20,24,36,38H,4-5,12H2,1-3H3,(H,30,37)(H,29,31,32)/t13-,14+,20-,24+,35?/m1/s1
• InChIKey: ZQGYJZMZRPBCKF-JVFRIJLTSA-N
• XLogP: 1.79
• TPSA: 144.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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,3S)-2-hydroxy-3-methylaziridin-1-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 155727089) is (2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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,3S)-2-hydroxy-3-methylaziridin-1-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,3S)-2-hydroxy-3-methylaziridin-1-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(NN5[C@@H](C)[C@@H]5O)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of (2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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 ZQGYJZMZRPBCKF-JVFRIJLTSA-N. The full InChI is InChI=1S/C26H29ClFN7O5/c1-13(23(37)30-20(12-36)15-6-17(28)9-18(7-15)40-3)34-5-4-33-11-16(8-21(33)25(34)39)22-19(27)10-29-26(31-22)32-35-14(2)24(35)38/h6-11,13-14,20,24,36,38H,4-5,12H2,1-3H3,(H,30,37)(H,29,31,32)/t13-,14+,20-,24+,35?/m1/s1.

What are the key properties of (2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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,3S)-2-hydroxy-3-methylaziridin-1-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 574.01 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[7-[5-chloro-2-[[(2S,3S)-2-hydroxy-3-methylaziridin-1-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 155727089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).