methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C23H28FN7O4S — CID 50915143

IUPACmethyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C23H28FN7O4S/c1-12-9-15(18(24)17(10-12)31-36(4,33)34)19-20(30-21(29-19)14-5-6-14)16-7-8-25-22(28-16)26-11-13(2)27-23(32)35-3/h7-10,13-14,31H,5-6,11H2,1-4H3,(H,27,32)(H,29,30)(H,25,26,28)/t13-/m0/s1
InChIKeyNKKOLHWQHWBPAP-ZDUSSCGKSA-N
MW517.59 g/mol
LogP3.39
Rot. Bonds9

About methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 50915143) has the molecular formula C23H28FN7O4S and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID50915143
Molecular FormulaC23H28FN7O4S
Molecular Weight517.59 g/mol
Exact Mass517.19
IUPAC Namemethyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C23H28FN7O4S/c1-12-9-15(18(24)17(10-12)31-36(4,33)34)19-20(30-21(29-19)14-5-6-14)16-7-8-25-22(28-16)26-11-13(2)27-23(32)35-3/h7-10,13-14,31H,5-6,11H2,1-4H3,(H,27,32)(H,29,30)(H,25,26,28)/t13-/m0/s1
InChIKeyNKKOLHWQHWBPAP-ZDUSSCGKSA-N
XLogP3.39
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 50915143) is methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is NKKOLHWQHWBPAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H28FN7O4S/c1-12-9-15(18(24)17(10-12)31-36(4,33)34)19-20(30-21(29-19)14-5-6-14)16-7-8-25-22(28-16)26-11-13(2)27-23(32)35-3/h7-10,13-14,31H,5-6,11H2,1-4H3,(H,27,32)(H,29,30)(H,25,26,28)/t13-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 517.59 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)-5-methylphenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 50915143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).