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

C28H30F2N6O — CID 59641192

IUPAC4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
SMILESCOCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(C)Cc2cccc(F)c2)CC3)n1
InChIInChI=1S/C28H30F2N6O/c1-35(17-19-4-3-5-22(30)16-19)18-23-10-11-25-34-26(20-6-8-21(29)9-7-20)27(36(23)25)24-12-13-31-28(33-24)32-14-15-37-2/h3-9,12-13,16,23H,10-11,14-15,17-18H2,1-2H3,(H,31,32,33)/t23-/m0/s1
InChIKeySUSMQEUZZZVEFC-QHCPKHFHSA-N
MW504.59 g/mol
LogP4.96
Rot. Bonds10

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

4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine (PubChem CID 59641192) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
PubChem CID59641192
Molecular FormulaC28H30F2N6O
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
SMILESCOCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(C)Cc2cccc(F)c2)CC3)n1
InChIInChI=1S/C28H30F2N6O/c1-35(17-19-4-3-5-22(30)16-19)18-23-10-11-25-34-26(20-6-8-21(29)9-7-20)27(36(23)25)24-12-13-31-28(33-24)32-14-15-37-2/h3-9,12-13,16,23H,10-11,14-15,17-18H2,1-2H3,(H,31,32,33)/t23-/m0/s1
InChIKeySUSMQEUZZZVEFC-QHCPKHFHSA-N
XLogP4.96
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine (CID 59641192) is 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine is COCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(C)Cc2cccc(F)c2)CC3)n1.
What is the InChIKey of 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine?
The InChIKey is SUSMQEUZZZVEFC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-35(17-19-4-3-5-22(30)16-19)18-23-10-11-25-34-26(20-6-8-21(29)9-7-20)27(36(23)25)24-12-13-31-28(33-24)32-14-15-37-2/h3-9,12-13,16,23H,10-11,14-15,17-18H2,1-2H3,(H,31,32,33)/t23-/m0/s1.
What are the key properties of 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine?
4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine has a molecular weight of 504.59 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine is sourced from PubChem (CID 59641192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).