(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-hydroxyprop-2-enyl]but-3-ynamide

C27H27ClFN7O5 — CID 167011181

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-hydroxyprop-2-enyl]but-3-ynamide
SMILESC#C[C@@H](C(=O)N[C@H](C(=C)O)c1cc(F)cc(OC)c1)N1CCn2cc(-c3nc(N[C@@H](C)CO)ncc3Cl)nc2C1=O
InChIInChI=1S/C27H27ClFN7O5/c1-5-21(25(39)33-22(15(3)38)16-8-17(29)10-18(9-16)41-4)36-7-6-35-12-20(32-24(35)26(36)40)23-19(28)11-30-27(34-23)31-14(2)13-37/h1,8-12,14,21-22,37-38H,3,6-7,13H2,2,4H3,(H,33,39)(H,30,31,34)/t14-,21-,22+/m0/s1
InChIKeyOFTRCZWYKAFBMV-JQOQJDEVSA-N
MW584.01 g/mol
LogP2.32
Rot. Bonds10

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-hydroxyprop-2-enyl]but-3-ynamide

(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-hydroxyprop-2-enyl]but-3-ynamide (PubChem CID 167011181) has the molecular formula C27H27ClFN7O5 and a molecular weight of 584.01 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-hydroxyprop-2-enyl]but-3-ynamide.

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-hydroxyprop-2-enyl]but-3-ynamide
PubChem CID167011181
Molecular FormulaC27H27ClFN7O5
Molecular Weight584.01 g/mol
Exact Mass583.17
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-hydroxyprop-2-enyl]but-3-ynamide
SMILESC#C[C@@H](C(=O)N[C@H](C(=C)O)c1cc(F)cc(OC)c1)N1CCn2cc(-c3nc(N[C@@H](C)CO)ncc3Cl)nc2C1=O
InChIInChI=1S/C27H27ClFN7O5/c1-5-21(25(39)33-22(15(3)38)16-8-17(29)10-18(9-16)41-4)36-7-6-35-12-20(32-24(35)26(36)40)23-19(28)11-30-27(34-23)31-14(2)13-37/h1,8-12,14,21-22,37-38H,3,6-7,13H2,2,4H3,(H,33,39)(H,30,31,34)/t14-,21-,22+/m0/s1
InChIKeyOFTRCZWYKAFBMV-JQOQJDEVSA-N
XLogP2.32
TPSA154.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.01
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-hydroxyprop-2-enyl]but-3-ynamide 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-hydroxyprop-2-enyl]but-3-ynamide?
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-hydroxyprop-2-enyl]but-3-ynamide (CID 167011181) 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-hydroxyprop-2-enyl]but-3-ynamide.
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-hydroxyprop-2-enyl]but-3-ynamide?
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-hydroxyprop-2-enyl]but-3-ynamide is C#C[C@@H](C(=O)N[C@H](C(=C)O)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-hydroxyprop-2-enyl]but-3-ynamide?
The InChIKey is OFTRCZWYKAFBMV-JQOQJDEVSA-N. The full InChI is InChI=1S/C27H27ClFN7O5/c1-5-21(25(39)33-22(15(3)38)16-8-17(29)10-18(9-16)41-4)36-7-6-35-12-20(32-24(35)26(36)40)23-19(28)11-30-27(34-23)31-14(2)13-37/h1,8-12,14,21-22,37-38H,3,6-7,13H2,2,4H3,(H,33,39)(H,30,31,34)/t14-,21-,22+/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-hydroxyprop-2-enyl]but-3-ynamide?
(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-hydroxyprop-2-enyl]but-3-ynamide has a molecular weight of 584.01 g/mol, XLogP of 2.32, 10 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-hydroxyprop-2-enyl]but-3-ynamide is sourced from PubChem (CID 167011181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).