6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine

C20H23FN6O2S — CID 90404633

IUPAC6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine
SMILESCCc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ncn1
InChIInChI=1S/C20H23FN6O2S/c1-3-16-8-19(23-12-22-16)25-18-10-27(30(28,29)20-11-26(2)13-24-20)9-17(18)14-4-6-15(21)7-5-14/h4-8,11-13,17-18H,3,9-10H2,1-2H3,(H,22,23,25)/t17-,18+/m1/s1
InChIKeyFVPRMYGOCQZNDD-MSOLQXFVSA-N
MW430.51 g/mol
LogP2.18
Rot. Bonds6

About 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine

6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine (PubChem CID 90404633) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine
PubChem CID90404633
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Name6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine
SMILESCCc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ncn1
InChIInChI=1S/C20H23FN6O2S/c1-3-16-8-19(23-12-22-16)25-18-10-27(30(28,29)20-11-26(2)13-24-20)9-17(18)14-4-6-15(21)7-5-14/h4-8,11-13,17-18H,3,9-10H2,1-2H3,(H,22,23,25)/t17-,18+/m1/s1
InChIKeyFVPRMYGOCQZNDD-MSOLQXFVSA-N
XLogP2.18
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.18
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 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine (CID 90404633) is 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine is CCc1cc(N[C@H]2CN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2c2ccc(F)cc2)ncn1.
What is the InChIKey of 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine?
The InChIKey is FVPRMYGOCQZNDD-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c1-3-16-8-19(23-12-22-16)25-18-10-27(30(28,29)20-11-26(2)13-24-20)9-17(18)14-4-6-15(21)7-5-14/h4-8,11-13,17-18H,3,9-10H2,1-2H3,(H,22,23,25)/t17-,18+/m1/s1.
What are the key properties of 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine?
6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine has a molecular weight of 430.51 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 90404633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).