[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid

C21H24ClN7O4S — CID 90465616

IUPAC[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1)NC(=O)O
InChIInChI=1S/C21H24ClN7O4S/c1-11(25-21(30)31)10-24-20-23-9-8-15(26-20)18-17(27-19(28-18)12-6-7-12)13-4-3-5-14(16(13)22)29-34(2,32)33/h3-5,8-9,11-12,25,29H,6-7,10H2,1-2H3,(H,27,28)(H,30,31)(H,23,24,26)/t11-/m0/s1
InChIKeyWRGJRPJXAXIMTB-NSHDSACASA-N
MW505.99 g/mol
LogP3.50
Rot. Bonds9

About [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid

[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 90465616) has the molecular formula C21H24ClN7O4S and a molecular weight of 505.99 g/mol. Its IUPAC name is [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
PubChem CID90465616
Molecular FormulaC21H24ClN7O4S
Molecular Weight505.99 g/mol
Exact Mass505.13
IUPAC Name[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
SMILESC[C@@H](CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1)NC(=O)O
InChIInChI=1S/C21H24ClN7O4S/c1-11(25-21(30)31)10-24-20-23-9-8-15(26-20)18-17(27-19(28-18)12-6-7-12)13-4-3-5-14(16(13)22)29-34(2,32)33/h3-5,8-9,11-12,25,29H,6-7,10H2,1-2H3,(H,27,28)(H,30,31)(H,23,24,26)/t11-/m0/s1
InChIKeyWRGJRPJXAXIMTB-NSHDSACASA-N
XLogP3.50
TPSA161.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid (CID 90465616) is [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is C[C@@H](CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1)NC(=O)O.
What is the InChIKey of [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
The InChIKey is WRGJRPJXAXIMTB-NSHDSACASA-N. The full InChI is InChI=1S/C21H24ClN7O4S/c1-11(25-21(30)31)10-24-20-23-9-8-15(26-20)18-17(27-19(28-18)12-6-7-12)13-4-3-5-14(16(13)22)29-34(2,32)33/h3-5,8-9,11-12,25,29H,6-7,10H2,1-2H3,(H,27,28)(H,30,31)(H,23,24,26)/t11-/m0/s1.
What are the key properties of [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid?
[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 505.99 g/mol, XLogP of 3.50, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 90465616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).