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

C28H33FN8O4 — CID 155351531

IUPAC(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CC=NN5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C28H33FN8O4/c1-16-13-30-27(33-24-5-7-31-35(24)3)34-25(16)19-10-21-6-8-36(28(40)37(21)14-19)17(2)26(39)32-23(15-38)18-9-20(29)12-22(11-18)41-4/h7,9-14,17,23-24,38H,5-6,8,15H2,1-4H3,(H,32,39)(H,30,33,34)/t17-,23+,24?/m0/s1
InChIKeyAXYOCIAGGQRKKE-HDTCWFHRSA-N
MW564.62 g/mol
LogP2.53
Rot. Bonds9

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

(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide (PubChem CID 155351531) has the molecular formula C28H33FN8O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide
PubChem CID155351531
Molecular FormulaC28H33FN8O4
Molecular Weight564.62 g/mol
Exact Mass564.26
IUPAC Name(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CC=NN5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C28H33FN8O4/c1-16-13-30-27(33-24-5-7-31-35(24)3)34-25(16)19-10-21-6-8-36(28(40)37(21)14-19)17(2)26(39)32-23(15-38)18-9-20(29)12-22(11-18)41-4/h7,9-14,17,23-24,38H,5-6,8,15H2,1-4H3,(H,32,39)(H,30,33,34)/t17-,23+,24?/m0/s1
InChIKeyAXYOCIAGGQRKKE-HDTCWFHRSA-N
XLogP2.53
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide (CID 155351531) is (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3cc(-c4nc(NC5CC=NN5C)ncc4C)cn3C2=O)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide?
The InChIKey is AXYOCIAGGQRKKE-HDTCWFHRSA-N. The full InChI is InChI=1S/C28H33FN8O4/c1-16-13-30-27(33-24-5-7-31-35(24)3)34-25(16)19-10-21-6-8-36(28(40)37(21)14-19)17(2)26(39)32-23(15-38)18-9-20(29)12-22(11-18)41-4/h7,9-14,17,23-24,38H,5-6,8,15H2,1-4H3,(H,32,39)(H,30,33,34)/t17-,23+,24?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide?
(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide has a molecular weight of 564.62 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydropyrazol-3-yl)amino]pyrimidin-4-yl]-1-oxo-3,4-dihydropyrrolo[1,2-c]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 155351531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).