4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine

C22H18ClFN6O — CID 59641098

IUPAC4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COc2ccc(Cl)cn2)CC3)n1
InChIInChI=1S/C22H18ClFN6O/c23-14-3-8-19(27-11-14)31-12-16-6-7-18-29-20(13-1-4-15(24)5-2-13)21(30(16)18)17-9-10-26-22(25)28-17/h1-5,8-11,16H,6-7,12H2,(H2,25,26,28)/t16-/m0/s1
InChIKeyQNPOLJAFEMIMJN-INIZCTEOSA-N
MW436.88 g/mol
LogP4.34
Rot. Bonds5

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

4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59641098) has the molecular formula C22H18ClFN6O and a molecular weight of 436.88 g/mol. Its IUPAC name is 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
PubChem CID59641098
Molecular FormulaC22H18ClFN6O
Molecular Weight436.88 g/mol
Exact Mass436.12
IUPAC Name4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COc2ccc(Cl)cn2)CC3)n1
InChIInChI=1S/C22H18ClFN6O/c23-14-3-8-19(27-11-14)31-12-16-6-7-18-29-20(13-1-4-15(24)5-2-13)21(30(16)18)17-9-10-26-22(25)28-17/h1-5,8-11,16H,6-7,12H2,(H2,25,26,28)/t16-/m0/s1
InChIKeyQNPOLJAFEMIMJN-INIZCTEOSA-N
XLogP4.34
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-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 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59641098) is 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is Nc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COc2ccc(Cl)cn2)CC3)n1.
What is the InChIKey of 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The InChIKey is QNPOLJAFEMIMJN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18ClFN6O/c23-14-3-8-19(27-11-14)31-12-16-6-7-18-29-20(13-1-4-15(24)5-2-13)21(30(16)18)17-9-10-26-22(25)28-17/h1-5,8-11,16H,6-7,12H2,(H2,25,26,28)/t16-/m0/s1.
What are the key properties of 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 436.88 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-[(5-chloro-2-pyridinyl)oxymethyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 59641098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).