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

C33H32F2N6O — CID 59641231

IUPAC4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4n3[C@H](CN(C)Cc3cccc(F)c3)CC4)n2)cc1
InChIInChI=1S/C33H32F2N6O/c1-40(20-23-4-3-5-26(35)18-23)21-27-12-15-30-39-31(24-8-10-25(34)11-9-24)32(41(27)30)29-16-17-36-33(38-29)37-19-22-6-13-28(42-2)14-7-22/h3-11,13-14,16-18,27H,12,15,19-21H2,1-2H3,(H,36,37,38)/t27-/m0/s1
InChIKeyQQVVZDDPTUNMDF-MHZLTWQESA-N
MW566.66 g/mol
LogP6.53
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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 59641231) has the molecular formula C33H32F2N6O and a molecular weight of 566.66 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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID59641231
Molecular FormulaC33H32F2N6O
Molecular Weight566.66 g/mol
Exact Mass566.26
IUPAC Name4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
SMILESCOc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4n3[C@H](CN(C)Cc3cccc(F)c3)CC4)n2)cc1
InChIInChI=1S/C33H32F2N6O/c1-40(20-23-4-3-5-26(35)18-23)21-27-12-15-30-39-31(24-8-10-25(34)11-9-24)32(41(27)30)29-16-17-36-33(38-29)37-19-22-6-13-28(42-2)14-7-22/h3-11,13-14,16-18,27H,12,15,19-21H2,1-2H3,(H,36,37,38)/t27-/m0/s1
InChIKeyQQVVZDDPTUNMDF-MHZLTWQESA-N
XLogP6.53
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 59641231) is 4-[(5S)-2-(4-fluorophenyl)-5-[[(3-fluorophenyl)methyl-methylamino]methyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is COc1ccc(CNc2nccc(-c3c(-c4ccc(F)cc4)nc4n3[C@H](CN(C)Cc3cccc(F)c3)CC4)n2)cc1.
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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is QQVVZDDPTUNMDF-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32F2N6O/c1-40(20-23-4-3-5-26(35)18-23)21-27-12-15-30-39-31(24-8-10-25(34)11-9-24)32(41(27)30)29-16-17-36-33(38-29)37-19-22-6-13-28(42-2)14-7-22/h3-11,13-14,16-18,27H,12,15,19-21H2,1-2H3,(H,36,37,38)/t27-/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-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 566.66 g/mol, XLogP of 6.53, 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-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 59641231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).