N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine

C21H25FN6O2S — CID 90405165

IUPACN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ncn1
InChIInChI=1S/C21H25FN6O2S/c1-14(2)18-8-20(24-12-23-18)26-19-10-28(31(29,30)21-11-27(3)13-25-21)9-17(19)15-4-6-16(22)7-5-15/h4-8,11-14,17,19H,9-10H2,1-3H3,(H,23,24,26)/t17-,19+/m1/s1
InChIKeyPYFLKEHEYRZMFK-MJGOQNOKSA-N
MW444.54 g/mol
LogP2.74
Rot. Bonds6

About N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine

N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine (PubChem CID 90405165) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine
PubChem CID90405165
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC NameN-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ncn1
InChIInChI=1S/C21H25FN6O2S/c1-14(2)18-8-20(24-12-23-18)26-19-10-28(31(29,30)21-11-27(3)13-25-21)9-17(19)15-4-6-16(22)7-5-15/h4-8,11-14,17,19H,9-10H2,1-3H3,(H,23,24,26)/t17-,19+/m1/s1
InChIKeyPYFLKEHEYRZMFK-MJGOQNOKSA-N
XLogP2.74
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-N-(2-{[(1-methyl-1H-imidazol-5-yl)methyl](4-phenylphenyl)amino}ethyl)-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 23646363
US9656955, Example 652
CID 86295441
US9656955, Example 351
CID 86295652
N-[4-[(1R,5S)-3-(2-methylimidazo[4,5-c]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butyl]benzenesulfonamide
CID 50943793
2-[4-(1H-imidazol-5-yl)piperidin-1-yl]sulfonyl-6-phenylpyridine
CID 58211295
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86296489
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404317
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404846

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine (CID 90405165) is N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine is CC(C)c1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ncn1.
What is the InChIKey of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine?
The InChIKey is PYFLKEHEYRZMFK-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-14(2)18-8-20(24-12-23-18)26-19-10-28(31(29,30)21-11-27(3)13-25-21)9-17(19)15-4-6-16(22)7-5-15/h4-8,11-14,17,19H,9-10H2,1-3H3,(H,23,24,26)/t17-,19+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine?
N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine has a molecular weight of 444.54 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 90405165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).