N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide

C22H23ClN6O2S — CID 58164509

IUPACN-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide
SMILESCC(C#N)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1
InChIInChI=1S/C22H23ClN6O2S/c1-13(12-24)6-9-18-25-11-10-17(26-18)21-20(27-22(28-21)14-7-8-14)15-4-3-5-16(19(15)23)29-32(2,30)31/h3-5,10-11,13-14,29H,6-9H2,1-2H3,(H,27,28)
InChIKeyNJBLPBSTBZTZKB-UHFFFAOYSA-N
MW470.99 g/mol
LogP4.53
Rot. Bonds8

About N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide

N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide (PubChem CID 58164509) has the molecular formula C22H23ClN6O2S and a molecular weight of 470.99 g/mol. Its IUPAC name is N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide
PubChem CID58164509
Molecular FormulaC22H23ClN6O2S
Molecular Weight470.99 g/mol
Exact Mass470.13
IUPAC NameN-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide
SMILESCC(C#N)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1
InChIInChI=1S/C22H23ClN6O2S/c1-13(12-24)6-9-18-25-11-10-17(26-18)21-20(27-22(28-21)14-7-8-14)15-4-3-5-16(19(15)23)29-32(2,30)31/h3-5,10-11,13-14,29H,6-9H2,1-2H3,(H,27,28)
InChIKeyNJBLPBSTBZTZKB-UHFFFAOYSA-N
XLogP4.53
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.99
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[(2S)-4-[4-[2-cyclopropyl-4-[2-fluoro-3-(methanesulfonamido)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 58164415
[(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
methyl N-[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 50996619
[(2S)-1-[[4-[4-[2-chloro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
CID 90465522
N-[3-[5-(2-butylpyrimidin-4-yl)-2-cyclopropyl-1H-imidazol-4-yl]-2-chloro-5-fluorophenyl]methanesulfonamide
CID 58164483
methyl N-[(2S)-4-[4-[4-[2-chloro-3-(ethylsulfonylamino)-5-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 58164412
methyl N-[(2S)-4-[4-[4-[5-chloro-3-(cyclopropylmethylsulfonylamino)-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 58164531
[(2S)-1-[[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamic acid
CID 90465613
N-[5-chloro-3-(2-cyclopropyl-5-pyrimidin-4-yl-1H-imidazol-4-yl)-2-fluorophenyl]methanesulfonamide
CID 141292396
methyl N-[(2S)-4-[4-[4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]butan-2-yl]carbamate
CID 58164414
N-[2-chloro-3-[5-(2-chloropyrimidin-4-yl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-4-yl]phenyl]propane-1-sulfonamide
CID 88945477
methyl N-[(2S)-1-[[4-[4-[5-chloro-3-[(3,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-2-cyclopropyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
CID 58164508

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide (CID 58164509) is N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide is CC(C#N)CCc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1.
What is the InChIKey of N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide?
The InChIKey is NJBLPBSTBZTZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2S/c1-13(12-24)6-9-18-25-11-10-17(26-18)21-20(27-22(28-21)14-7-8-14)15-4-3-5-16(19(15)23)29-32(2,30)31/h3-5,10-11,13-14,29H,6-9H2,1-2H3,(H,27,28).
What are the key properties of N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide?
N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide has a molecular weight of 470.99 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[5-[2-(3-cyanobutyl)pyrimidin-4-yl]-2-cyclopropyl-1H-imidazol-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58164509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).