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

C27H25F2N5S — CID 59641017

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

N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59641017) has the molecular formula C27H25F2N5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• PubChem CID: 59641017
• Molecular Formula: C27H25F2N5S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
• SMILES: Fc1ccc(SC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(NC5CCC5)n4)n32)cc1
• InChI: InChI=1S/C27H25F2N5S/c28-18-6-4-17(5-7-18)25-26(23-14-15-30-27(32-23)31-20-2-1-3-20)34-21(10-13-24(34)33-25)16-35-22-11-8-19(29)9-12-22/h4-9,11-12,14-15,20-21H,1-3,10,13,16H2,(H,30,31,32)/t21-/m0/s1
• InChIKey: OGRJQQKFSVLHOL-NRFANRHFSA-N
• XLogP: 6.53
• TPSA: 55.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The IUPAC name of N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59641017) is N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is Fc1ccc(SC[C@@H]2CCc3nc(-c4ccc(F)cc4)c(-c4ccnc(NC5CCC5)n4)n32)cc1.

What is the InChIKey of N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

The InChIKey is OGRJQQKFSVLHOL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25F2N5S/c28-18-6-4-17(5-7-18)25-26(23-14-15-30-27(32-23)31-20-2-1-3-20)34-21(10-13-24(34)33-25)16-35-22-11-8-19(29)9-12-22/h4-9,11-12,14-15,20-21H,1-3,10,13,16H2,(H,30,31,32)/t21-/m0/s1.

What are the key properties of N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?

N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 489.60 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-4-[(5S)-2-(4-fluorophenyl)-5-[(4-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 59641017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).