(2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide

C27H29FN8O4 — CID 172769838

IUPAC(2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide
SMILESCOc1cc(F)cc([C@H](O)CNC(=O)[C@H](C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C27H29FN8O4/c1-15-11-30-26(32-23-5-6-31-34(23)3)33-24(15)18-8-20-14-35(27(39)36(20)13-18)16(2)25(38)29-12-22(37)17-7-19(28)10-21(9-17)40-4/h5-11,13,16,22,37H,12,14H2,1-4H3,(H,29,38)(H,30,32,33)/t16-,22+/m0/s1
InChIKeyMUQJHLBCWPFITP-KSFYIVLOSA-N
MW548.58 g/mol
LogP2.90
Rot. Bonds9

About (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide

(2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide (PubChem CID 172769838) has the molecular formula C27H29FN8O4 and a molecular weight of 548.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide
PubChem CID172769838
Molecular FormulaC27H29FN8O4
Molecular Weight548.58 g/mol
Exact Mass548.23
IUPAC Name(2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide
SMILESCOc1cc(F)cc([C@H](O)CNC(=O)[C@H](C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C27H29FN8O4/c1-15-11-30-26(32-23-5-6-31-34(23)3)33-24(15)18-8-20-14-35(27(39)36(20)13-18)16(2)25(38)29-12-22(37)17-7-19(28)10-21(9-17)40-4/h5-11,13,16,22,37H,12,14H2,1-4H3,(H,29,38)(H,30,32,33)/t16-,22+/m0/s1
InChIKeyMUQJHLBCWPFITP-KSFYIVLOSA-N
XLogP2.90
TPSA139.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide?
The IUPAC name of (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide (CID 172769838) is (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide is COc1cc(F)cc([C@H](O)CNC(=O)[C@H](C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1.
What is the InChIKey of (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide?
The InChIKey is MUQJHLBCWPFITP-KSFYIVLOSA-N. The full InChI is InChI=1S/C27H29FN8O4/c1-15-11-30-26(32-23-5-6-31-34(23)3)33-24(15)18-8-20-14-35(27(39)36(20)13-18)16(2)25(38)29-12-22(37)17-7-19(28)10-21(9-17)40-4/h5-11,13,16,22,37H,12,14H2,1-4H3,(H,29,38)(H,30,32,33)/t16-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide?
(2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide has a molecular weight of 548.58 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide is sourced from PubChem (CID 172769838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).