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

C23H27ClFN7O4S — CID 50996800

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

methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 50996800) has the molecular formula C23H27ClFN7O4S and a molecular weight of 552.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 50996800
• Molecular Formula: C23H27ClFN7O4S
• Molecular Weight: 552.03 g/mol
• Exact Mass: 551.15
• IUPAC Name: methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: CCS(=O)(=O)Nc1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl
• InChI: InChI=1S/C23H27ClFN7O4S/c1-4-37(34,35)32-17-10-14(25)9-15(18(17)24)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
• InChIKey: HKTFGEGWADCNRV-LBPRGKRZSA-N
• XLogP: 4.12
• TPSA: 150.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.03
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-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-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 50996800) is methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-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-[2-chloro-3-(ethylsulfonylamino)-5-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-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCS(=O)(=O)Nc1cc(F)cc(-c2nc(C3CC3)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl.

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

The InChIKey is HKTFGEGWADCNRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H27ClFN7O4S/c1-4-37(34,35)32-17-10-14(25)9-15(18(17)24)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-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-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-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 50996800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).