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

C33H41FN6O2 — CID 59640886

IUPACN-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(CCOC)Cc2ccccc2OCC)CC3)n1
InChIInChI=1S/C33H41FN6O2/c1-4-6-18-35-33-36-19-17-28(37-33)32-31(24-11-13-26(34)14-12-24)38-30-16-15-27(40(30)32)23-39(20-21-41-3)22-25-9-7-8-10-29(25)42-5-2/h7-14,17,19,27H,4-6,15-16,18,20-23H2,1-3H3,(H,35,36,37)/t27-/m0/s1
InChIKeyXXVHZBQYBGXUMR-MHZLTWQESA-N
MW572.73 g/mol
LogP6.39
Rot. Bonds15

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

N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (PubChem CID 59640886) has the molecular formula C33H41FN6O2 and a molecular weight of 572.73 g/mol. Its IUPAC name is N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
PubChem CID59640886
Molecular FormulaC33H41FN6O2
Molecular Weight572.73 g/mol
Exact Mass572.33
IUPAC NameN-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine
SMILESCCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(CCOC)Cc2ccccc2OCC)CC3)n1
InChIInChI=1S/C33H41FN6O2/c1-4-6-18-35-33-36-19-17-28(37-33)32-31(24-11-13-26(34)14-12-24)38-30-16-15-27(40(30)32)23-39(20-21-41-3)22-25-9-7-8-10-29(25)42-5-2/h7-14,17,19,27H,4-6,15-16,18,20-23H2,1-3H3,(H,35,36,37)/t27-/m0/s1
InChIKeyXXVHZBQYBGXUMR-MHZLTWQESA-N
XLogP6.39
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The IUPAC name of N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine (CID 59640886) is N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](CN(CCOC)Cc2ccccc2OCC)CC3)n1.
What is the InChIKey of N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
The InChIKey is XXVHZBQYBGXUMR-MHZLTWQESA-N. The full InChI is InChI=1S/C33H41FN6O2/c1-4-6-18-35-33-36-19-17-28(37-33)32-31(24-11-13-26(34)14-12-24)38-30-16-15-27(40(30)32)23-39(20-21-41-3)22-25-9-7-8-10-29(25)42-5-2/h7-14,17,19,27H,4-6,15-16,18,20-23H2,1-3H3,(H,35,36,37)/t27-/m0/s1.
What are the key properties of N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine?
N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine has a molecular weight of 572.73 g/mol, XLogP of 6.39, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(5S)-5-[[(2-ethoxyphenyl)methyl-(2-methoxyethyl)amino]methyl]-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 59640886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).