N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

C26H26FN5O2S — CID 69284270

IUPACN-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C([C@H](c2ccccc2)S(C)(=O)=O)CC3)n1
InChIInChI=1S/C26H26FN5O2S/c1-3-28-26-29-16-15-20(30-26)24-23(17-9-11-19(27)12-10-17)31-22-14-13-21(32(22)24)25(35(2,33)34)18-7-5-4-6-8-18/h4-12,15-16,21,25H,3,13-14H2,1-2H3,(H,28,29,30)/t21?,25-/m0/s1
InChIKeyIKDYXDVWBABBKY-QBGQUKIHSA-N
MW491.59 g/mol
LogP4.85
Rot. Bonds7

About N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 69284270) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
PubChem CID69284270
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC NameN-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C([C@H](c2ccccc2)S(C)(=O)=O)CC3)n1
InChIInChI=1S/C26H26FN5O2S/c1-3-28-26-29-16-15-20(30-26)24-23(17-9-11-19(27)12-10-17)31-22-14-13-21(32(22)24)25(35(2,33)34)18-7-5-4-6-8-18/h4-12,15-16,21,25H,3,13-14H2,1-2H3,(H,28,29,30)/t21?,25-/m0/s1
InChIKeyIKDYXDVWBABBKY-QBGQUKIHSA-N
XLogP4.85
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 69284270) is N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2C([C@H](c2ccccc2)S(C)(=O)=O)CC3)n1.
What is the InChIKey of N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The InChIKey is IKDYXDVWBABBKY-QBGQUKIHSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-3-28-26-29-16-15-20(30-26)24-23(17-9-11-19(27)12-10-17)31-22-14-13-21(32(22)24)25(35(2,33)34)18-7-5-4-6-8-18/h4-12,15-16,21,25H,3,13-14H2,1-2H3,(H,28,29,30)/t21?,25-/m0/s1.
What are the key properties of N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 491.59 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[2-(4-fluorophenyl)-5-[(S)-methylsulfonyl(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 69284270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).