(2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide

C77H88Cl4F2N20O14 — CID 165054474

IUPAC(2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)nc3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)nc3C2=O)c1.C[C@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H30Cl2N6O4.2C25H29ClFN7O5/c1-16(25(37)32-22(15-36)17-3-2-4-19(28)11-17)35-8-7-34-14-18(12-23(34)26(35)38)24-21(29)13-30-27(33-24)31-20-5-9-39-10-6-20;2*1-13(11-35)29-25-28-9-18(26)21(32-25)19-10-33-4-5-34(24(38)22(33)30-19)14(2)23(37)31-20(12-36)15-6-16(27)8-17(7-15)39-3/h2-4,11-14,16,20,22,36H,5-10,15H2,1H3,(H,32,37)(H,30,31,33);2*6-10,13-14,20,35-36H,4-5,11-12H2,1-3H3,(H,31,37)(H,28,29,32)/t16-,22-;13-,14+,20+;13-,14-,20+/m100/s1
InChIKeyQEOCBUNNBAVFDE-LPVRCDAJSA-N
MW1697.48 g/mol
LogP6.79
Rot. Bonds28

About (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide

(2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide (PubChem CID 165054474) has the molecular formula C77H88Cl4F2N20O14 and a molecular weight of 1697.48 g/mol. Its IUPAC name is (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide
PubChem CID165054474
Molecular FormulaC77H88Cl4F2N20O14
Molecular Weight1697.48 g/mol
Exact Mass1694.55
IUPAC Name(2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)nc3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)nc3C2=O)c1.C[C@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H30Cl2N6O4.2C25H29ClFN7O5/c1-16(25(37)32-22(15-36)17-3-2-4-19(28)11-17)35-8-7-34-14-18(12-23(34)26(35)38)24-21(29)13-30-27(33-24)31-20-5-9-39-10-6-20;2*1-13(11-35)29-25-28-9-18(26)21(32-25)19-10-33-4-5-34(24(38)22(33)30-19)14(2)23(37)31-20(12-36)15-6-16(27)8-17(7-15)39-3/h2-4,11-14,16,20,22,36H,5-10,15H2,1H3,(H,32,37)(H,30,31,33);2*6-10,13-14,20,35-36H,4-5,11-12H2,1-3H3,(H,31,37)(H,28,29,32)/t16-,22-;13-,14+,20+;13-,14-,20+/m100/s1
InChIKeyQEOCBUNNBAVFDE-LPVRCDAJSA-N
XLogP6.79
TPSA431.07 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms117
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001697.48
LogP ≤ 56.79
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide (CID 165054474) is (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-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)nc3C2=O)c1.COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(N[C@@H](C)CO)ncc4Cl)nc3C2=O)c1.C[C@H](C(=O)N[C@H](CO)c1cccc(Cl)c1)N1CCn2cc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide?
The InChIKey is QEOCBUNNBAVFDE-LPVRCDAJSA-N. The full InChI is InChI=1S/C27H30Cl2N6O4.2C25H29ClFN7O5/c1-16(25(37)32-22(15-36)17-3-2-4-19(28)11-17)35-8-7-34-14-18(12-23(34)26(35)38)24-21(29)13-30-27(33-24)31-20-5-9-39-10-6-20;2*1-13(11-35)29-25-28-9-18(26)21(32-25)19-10-33-4-5-34(24(38)22(33)30-19)14(2)23(37)31-20(12-36)15-6-16(27)8-17(7-15)39-3/h2-4,11-14,16,20,22,36H,5-10,15H2,1H3,(H,32,37)(H,30,31,33);2*6-10,13-14,20,35-36H,4-5,11-12H2,1-3H3,(H,31,37)(H,28,29,32)/t16-,22-;13-,14+,20+;13-,14-,20+/m100/s1.
What are the key properties of (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide?
(2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide has a molecular weight of 1697.48 g/mol, XLogP of 6.79, 28 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[2-[5-chloro-2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide;(2R)-2-[7-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 165054474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).