4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine

C22H25FN6 — CID 142175758

IUPAC4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN2CCC2)CC3)n1
InChIInChI=1S/C22H25FN6/c1-2-24-22-25-11-10-18(26-22)21-20(15-4-6-16(23)7-5-15)27-19-9-8-17(29(19)21)14-28-12-3-13-28/h4-7,10-11,17H,2-3,8-9,12-14H2,1H3,(H,24,25,26)/t17-/m0/s1
InChIKeyHDZBBXBVBXNQLW-KRWDZBQOSA-N
MW392.48 g/mol
LogP3.77
Rot. Bonds6

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

4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (PubChem CID 142175758) has the molecular formula C22H25FN6 and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
PubChem CID142175758
Molecular FormulaC22H25FN6
Molecular Weight392.48 g/mol
Exact Mass392.21
IUPAC Name4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine
SMILESCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN2CCC2)CC3)n1
InChIInChI=1S/C22H25FN6/c1-2-24-22-25-11-10-18(26-22)21-20(15-4-6-16(23)7-5-15)27-19-9-8-17(29(19)21)14-28-12-3-13-28/h4-7,10-11,17H,2-3,8-9,12-14H2,1H3,(H,24,25,26)/t17-/m0/s1
InChIKeyHDZBBXBVBXNQLW-KRWDZBQOSA-N
XLogP3.77
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine (CID 142175758) is 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is CCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN2CCC2)CC3)n1.
What is the InChIKey of 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
The InChIKey is HDZBBXBVBXNQLW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25FN6/c1-2-24-22-25-11-10-18(26-22)21-20(15-4-6-16(23)7-5-15)27-19-9-8-17(29(19)21)14-28-12-3-13-28/h4-7,10-11,17H,2-3,8-9,12-14H2,1H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine?
4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine has a molecular weight of 392.48 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(azetidin-1-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 142175758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).