methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C23H27ClFN7O4S — CID 50996797

IUPACmethyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIInChI=1S/C23H27ClFN7O4S/c1-4-37(34,35)32-17-10-14(24)9-15(18(17)25)19-20(31-21(30-19)13-5-6-13)16-7-8-26-22(29-16)27-11-12(2)28-23(33)36-3/h7-10,12-13,32H,4-6,11H2,1-3H3,(H,28,33)(H,30,31)(H,26,27,29)/t12-/m0/s1
InChIKeyPWMKVDVQZIUERF-LBPRGKRZSA-N
MW552.03 g/mol
LogP4.12
Rot. Bonds10

About methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 50996797) has the molecular formula C23H27ClFN7O4S and a molecular weight of 552.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
PubChem CID50996797
Molecular FormulaC23H27ClFN7O4S
Molecular Weight552.03 g/mol
Exact Mass551.15
IUPAC Namemethyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
SMILESCCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F
InChIInChI=1S/C23H27ClFN7O4S/c1-4-37(34,35)32-17-10-14(24)9-15(18(17)25)19-20(31-21(30-19)13-5-6-13)16-7-8-26-22(29-16)27-11-12(2)28-23(33)36-3/h7-10,12-13,32H,4-6,11H2,1-3H3,(H,28,33)(H,30,31)(H,26,27,29)/t12-/m0/s1
InChIKeyPWMKVDVQZIUERF-LBPRGKRZSA-N
XLogP4.12
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-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-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 50996797) is methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCS(=O)(=O)Nc1cc(Cl)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F.
What is the InChIKey of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is PWMKVDVQZIUERF-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H27ClFN7O4S/c1-4-37(34,35)32-17-10-14(24)9-15(18(17)25)19-20(31-21(30-19)13-5-6-13)16-7-8-26-22(29-16)27-11-12(2)28-23(33)36-3/h7-10,12-13,32H,4-6,11H2,1-3H3,(H,28,33)(H,30,31)(H,26,27,29)/t12-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 552.03 g/mol, XLogP of 4.12, 10 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-[4-[5-chloro-3-(ethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 50996797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).