(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

C27H31ClFN7O5 — CID 155351521

IUPAC(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
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(NC5CCOCC5)ncc4Cl)nc3C2=O)c1
InChIInChI=1S/C27H31ClFN7O5/c1-15(25(38)33-22(14-37)16-9-17(29)11-19(10-16)40-2)36-6-5-35-13-21(32-24(35)26(36)39)23-20(28)12-30-27(34-23)31-18-3-7-41-8-4-18/h9-13,15,18,22,37H,3-8,14H2,1-2H3,(H,33,38)(H,30,31,34)/t15-,22+/m0/s1
InChIKeyMZEZQLDRIORWSU-OYHNWAKOSA-N
MW588.04 g/mol
LogP2.43
Rot. Bonds9

About (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

(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 (PubChem CID 155351521) has the molecular formula C27H31ClFN7O5 and a molecular weight of 588.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155351521
Molecular FormulaC27H31ClFN7O5
Molecular Weight588.04 g/mol
Exact Mass587.21
IUPAC Name(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
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(NC5CCOCC5)ncc4Cl)nc3C2=O)c1
InChIInChI=1S/C27H31ClFN7O5/c1-15(25(38)33-22(14-37)16-9-17(29)11-19(10-16)40-2)36-6-5-35-13-21(32-24(35)26(36)39)23-20(28)12-30-27(34-23)31-18-3-7-41-8-4-18/h9-13,15,18,22,37H,3-8,14H2,1-2H3,(H,33,38)(H,30,31,34)/t15-,22+/m0/s1
InChIKeyMZEZQLDRIORWSU-OYHNWAKOSA-N
XLogP2.43
TPSA143.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.04
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCn3cc(-c4nc(NC5CCOCC5)ncc4Cl)nc3C2=O)c1.
What is the InChIKey of (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?
The InChIKey is MZEZQLDRIORWSU-OYHNWAKOSA-N. The full InChI is InChI=1S/C27H31ClFN7O5/c1-15(25(38)33-22(14-37)16-9-17(29)11-19(10-16)40-2)36-6-5-35-13-21(32-24(35)26(36)39)23-20(28)12-30-27(34-23)31-18-3-7-41-8-4-18/h9-13,15,18,22,37H,3-8,14H2,1-2H3,(H,33,38)(H,30,31,34)/t15-,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.04 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155351521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).