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

C22H26FN7O4S — CID 50996620

IUPACmethyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C22H26FN7O4S/c1-12(26-22(31)34-2)11-25-21-24-10-9-16(27-21)19-18(28-20(29-19)13-7-8-13)14-5-4-6-15(17(14)23)30-35(3,32)33/h4-6,9-10,12-13,30H,7-8,11H2,1-3H3,(H,26,31)(H,28,29)(H,24,25,27)/t12-/m0/s1
InChIKeyGKCIDSIFAMSUJW-LBPRGKRZSA-N
MW503.56 g/mol
LogP3.08
Rot. Bonds9

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

methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 50996620) has the molecular formula C22H26FN7O4S and a molecular weight of 503.56 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-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)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID50996620
Molecular FormulaC22H26FN7O4S
Molecular Weight503.56 g/mol
Exact Mass503.18
IUPAC Namemethyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2F)n1
InChIInChI=1S/C22H26FN7O4S/c1-12(26-22(31)34-2)11-25-21-24-10-9-16(27-21)19-18(28-20(29-19)13-7-8-13)14-5-4-6-15(17(14)23)30-35(3,32)33/h4-6,9-10,12-13,30H,7-8,11H2,1-3H3,(H,26,31)(H,28,29)(H,24,25,27)/t12-/m0/s1
InChIKeyGKCIDSIFAMSUJW-LBPRGKRZSA-N
XLogP3.08
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-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)phenyl]-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)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 50996620) is methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-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)phenyl]-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)phenyl]-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-c2cccc(NS(C)(=O)=O)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is GKCIDSIFAMSUJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H26FN7O4S/c1-12(26-22(31)34-2)11-25-21-24-10-9-16(27-21)19-18(28-20(29-19)13-7-8-13)14-5-4-6-15(17(14)23)30-35(3,32)33/h4-6,9-10,12-13,30H,7-8,11H2,1-3H3,(H,26,31)(H,28,29)(H,24,25,27)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 503.56 g/mol, XLogP of 3.08, 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)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 50996620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).