(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

C26H29ClFN7O5 — CID 155351526

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]but-3-enamide
SMILESC=C[C@@H](C(=O)N[C@H](CO)c1cc(F)cc(OC)c1)N1CCn2cc(-c3nc(N[C@@H](C)CO)ncc3Cl)nc2C1=O
InChIInChI=1S/C26H29ClFN7O5/c1-4-21(24(38)32-20(13-37)15-7-16(28)9-17(8-15)40-3)35-6-5-34-11-19(31-23(34)25(35)39)22-18(27)10-29-26(33-22)30-14(2)12-36/h4,7-11,14,20-21,36-37H,1,5-6,12-13H2,2-3H3,(H,32,38)(H,29,30,33)/t14-,20+,21-/m0/s1
InChIKeyQUUQUKJRVFXJOI-DLPLYFIVSA-N
MW574.01 g/mol
LogP1.79
Rot. Bonds11

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]but-3-enamide

(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 (PubChem CID 155351526) has the molecular formula C26H29ClFN7O5 and a molecular weight of 574.01 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]but-3-enamide.

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]but-3-enamide
PubChem CID155351526
Molecular FormulaC26H29ClFN7O5
Molecular Weight574.01 g/mol
Exact Mass573.19
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]but-3-enamide
SMILESC=C[C@@H](C(=O)N[C@H](CO)c1cc(F)cc(OC)c1)N1CCn2cc(-c3nc(N[C@@H](C)CO)ncc3Cl)nc2C1=O
InChIInChI=1S/C26H29ClFN7O5/c1-4-21(24(38)32-20(13-37)15-7-16(28)9-17(8-15)40-3)35-6-5-34-11-19(31-23(34)25(35)39)22-18(27)10-29-26(33-22)30-14(2)12-36/h4,7-11,14,20-21,36-37H,1,5-6,12-13H2,2-3H3,(H,32,38)(H,29,30,33)/t14-,20+,21-/m0/s1
InChIKeyQUUQUKJRVFXJOI-DLPLYFIVSA-N
XLogP1.79
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.01
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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]but-3-enamide with MolForge

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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]but-3-enamide?
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]but-3-enamide (CID 155351526) 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]but-3-enamide.
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]but-3-enamide?
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]but-3-enamide is C=C[C@@H](C(=O)N[C@H](CO)c1cc(F)cc(OC)c1)N1CCn2cc(-c3nc(N[C@@H](C)CO)ncc3Cl)nc2C1=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]but-3-enamide?
The InChIKey is QUUQUKJRVFXJOI-DLPLYFIVSA-N. The full InChI is InChI=1S/C26H29ClFN7O5/c1-4-21(24(38)32-20(13-37)15-7-16(28)9-17(8-15)40-3)35-6-5-34-11-19(31-23(34)25(35)39)22-18(27)10-29-26(33-22)30-14(2)12-36/h4,7-11,14,20-21,36-37H,1,5-6,12-13H2,2-3H3,(H,32,38)(H,29,30,33)/t14-,20+,21-/m0/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]but-3-enamide?
(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 has a molecular weight of 574.01 g/mol, XLogP of 1.79, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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]but-3-enamide is sourced from PubChem (CID 155351526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).