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

C34H33FN6O — CID 59640880

IUPAC4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-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](CN3CCc5ccccc5C3)CC4)n2)cc1
InChIInChI=1S/C34H33FN6O/c1-42-29-13-6-23(7-14-29)20-37-34-36-18-16-30(38-34)33-32(25-8-10-27(35)11-9-25)39-31-15-12-28(41(31)33)22-40-19-17-24-4-2-3-5-26(24)21-40/h2-11,13-14,16,18,28H,12,15,17,19-22H2,1H3,(H,36,37,38)/t28-/m0/s1
InChIKeyCIROMKRGAINHEM-NDEPHWFRSA-N
MW560.68 g/mol
LogP6.31
Rot. Bonds8

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

4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (PubChem CID 59640880) has the molecular formula C34H33FN6O and a molecular weight of 560.68 g/mol. Its IUPAC name is 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
PubChem CID59640880
Molecular FormulaC34H33FN6O
Molecular Weight560.68 g/mol
Exact Mass560.27
IUPAC Name4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-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](CN3CCc5ccccc5C3)CC4)n2)cc1
InChIInChI=1S/C34H33FN6O/c1-42-29-13-6-23(7-14-29)20-37-34-36-18-16-30(38-34)33-32(25-8-10-27(35)11-9-25)39-31-15-12-28(41(31)33)22-40-19-17-24-4-2-3-5-26(24)21-40/h2-11,13-14,16,18,28H,12,15,17,19-22H2,1H3,(H,36,37,38)/t28-/m0/s1
InChIKeyCIROMKRGAINHEM-NDEPHWFRSA-N
XLogP6.31
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The IUPAC name of 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine (CID 59640880) is 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-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)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-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](CN3CCc5ccccc5C3)CC4)n2)cc1.
What is the InChIKey of 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
The InChIKey is CIROMKRGAINHEM-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H33FN6O/c1-42-29-13-6-23(7-14-29)20-37-34-36-18-16-30(38-34)33-32(25-8-10-27(35)11-9-25)39-31-15-12-28(41(31)33)22-40-19-17-24-4-2-3-5-26(24)21-40/h2-11,13-14,16,18,28H,12,15,17,19-22H2,1H3,(H,36,37,38)/t28-/m0/s1.
What are the key properties of 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine?
4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine has a molecular weight of 560.68 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 59640880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).