(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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide

C80H90Cl5FN18O13 — CID 165011210

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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide (PubChem CID 165011210) has the molecular formula C80H90Cl5FN18O13 and a molecular weight of 1707.98 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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide
• PubChem CID: 165011210
• Molecular Formula: C80H90Cl5FN18O13
• Molecular Weight: 1707.98 g/mol
• Exact Mass: 1704.54
• 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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide
• SMILES: COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)cc3C2=O)c1.C[C@@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O.C[C@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O
• InChI: InChI=1S/2C27H30Cl2N6O4.C26H30ClFN6O5/c2*1-16(25(37)32-23(15-36)17-3-2-4-19(28)11-17)34-8-5-21-12-18(14-35(21)27(34)38)24-22(29)13-30-26(33-24)31-20-6-9-39-10-7-20;1-14(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/h2*2-4,11-14,16,20,23,36H,5-10,15H2,1H3,(H,32,37)(H,30,31,33);6-11,14-15,21,35-36H,4-5,12-13H2,1-3H3,(H,31,37)(H,29,30,32)/t16-,23+;16-,23-;14-,15+,21+/m010/s1
• InChIKey: JSUMMCUPXPSWGH-GTYUJXJFSA-N
• XLogP: 10.05
• TPSA: 385.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1707.98
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide (CID 165011210) 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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-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.C[C@@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O.C[C@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCc2cc(-c3nc(NC4CCOCC4)ncc3Cl)cn2C1=O.

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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide?

The InChIKey is JSUMMCUPXPSWGH-GTYUJXJFSA-N. The full InChI is InChI=1S/2C27H30Cl2N6O4.C26H30ClFN6O5/c2*1-16(25(37)32-23(15-36)17-3-2-4-19(28)11-17)34-8-5-21-12-18(14-35(21)27(34)38)24-22(29)13-30-26(33-24)31-20-6-9-39-10-7-20;1-14(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/h2*2-4,11-14,16,20,23,36H,5-10,15H2,1H3,(H,32,37)(H,30,31,33);6-11,14-15,21,35-36H,4-5,12-13H2,1-3H3,(H,31,37)(H,29,30,32)/t16-,23+;16-,23-;14-,15+,21+/m010/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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide has a molecular weight of 1707.98 g/mol, XLogP of 10.05, 26 rotatable bonds, 10 hydrogen bond donors, and 25 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;(2S)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide;(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 165011210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).