(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;methane

C51H62Cl2F2N14O10 — CID 165078880

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;methane
SMILESC.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
InChIInChI=1S/2C25H29ClFN7O5.CH4/c2*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*6-10,13-14,20,35-36H,4-5,11-12H2,1-3H3,(H,31,37)(H,28,29,32);1H4/t13-,14+,20+;13-,14-,20+;/m00./s1
InChIKeyUUBOPZVJWVIZDZ-NAVSJHSBSA-N
MW1140.05 g/mol
LogP3.89
Rot. Bonds20

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;methane

(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;methane (PubChem CID 165078880) has the molecular formula C51H62Cl2F2N14O10 and a molecular weight of 1140.05 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;methane.

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;methane
PubChem CID165078880
Molecular FormulaC51H62Cl2F2N14O10
Molecular Weight1140.05 g/mol
Exact Mass1138.41
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;methane
SMILESC.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
InChIInChI=1S/2C25H29ClFN7O5.CH4/c2*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*6-10,13-14,20,35-36H,4-5,11-12H2,1-3H3,(H,31,37)(H,28,29,32);1H4/t13-,14+,20+;13-,14-,20+;/m00./s1
InChIKeyUUBOPZVJWVIZDZ-NAVSJHSBSA-N
XLogP3.89
TPSA309.46 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001140.05
LogP ≤ 53.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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;methane with MolForge

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Related Compounds

US10457669, Example 1124
CID 129078145
2-[4-[4-[(5-Chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazin-1-yl]-1-[2-[4-[(5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperidin-1-yl]butane-1,3-dione
CID 90704686
(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
(2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351475
(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-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351476
(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351478
ERK1/2 inhibitor 5
CID 155351483
(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-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351484
(2S)-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-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351492
(2S)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
CID 155351521
(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
CID 155351525
(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]but-3-enamide
CID 155351526

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;methane?
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;methane (CID 165078880) 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;methane.
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;methane?
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;methane is C.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.
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;methane?
The InChIKey is UUBOPZVJWVIZDZ-NAVSJHSBSA-N. The full InChI is InChI=1S/2C25H29ClFN7O5.CH4/c2*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*6-10,13-14,20,35-36H,4-5,11-12H2,1-3H3,(H,31,37)(H,28,29,32);1H4/t13-,14+,20+;13-,14-,20+;/m00./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;methane?
(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;methane has a molecular weight of 1140.05 g/mol, XLogP of 3.89, 20 rotatable bonds, 8 hydrogen bond donors, and 20 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;methane is sourced from PubChem (CID 165078880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).