3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol

C34H35FN6O2 — CID 71132093

IUPAC3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol
SMILESCCCN(Cc1cccc(O)c1)CC1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(O)cc4)n3)n21
InChIInChI=1S/C34H35FN6O2/c1-2-18-40(21-24-4-3-5-29(43)19-24)22-27-12-15-31-39-32(25-8-10-26(35)11-9-25)33(41(27)31)30-16-17-36-34(38-30)37-20-23-6-13-28(42)14-7-23/h3-11,13-14,16-17,19,27,42-43H,2,12,15,18,20-22H2,1H3,(H,36,37,38)
InChIKeyRPIGTPAECSOQBE-UHFFFAOYSA-N
MW578.69 g/mol
LogP6.57
Rot. Bonds11

About 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol

3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol (PubChem CID 71132093) has the molecular formula C34H35FN6O2 and a molecular weight of 578.69 g/mol. Its IUPAC name is 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol
PubChem CID71132093
Molecular FormulaC34H35FN6O2
Molecular Weight578.69 g/mol
Exact Mass578.28
IUPAC Name3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol
SMILESCCCN(Cc1cccc(O)c1)CC1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(O)cc4)n3)n21
InChIInChI=1S/C34H35FN6O2/c1-2-18-40(21-24-4-3-5-29(43)19-24)22-27-12-15-31-39-32(25-8-10-26(35)11-9-25)33(41(27)31)30-16-17-36-34(38-30)37-20-23-6-13-28(42)14-7-23/h3-11,13-14,16-17,19,27,42-43H,2,12,15,18,20-22H2,1H3,(H,36,37,38)
InChIKeyRPIGTPAECSOQBE-UHFFFAOYSA-N
XLogP6.57
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol?
The IUPAC name of 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol (CID 71132093) is 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol.
What is the SMILES notation for 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol?
The canonical SMILES for 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol is CCCN(Cc1cccc(O)c1)CC1CCc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccc(O)cc4)n3)n21.
What is the InChIKey of 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol?
The InChIKey is RPIGTPAECSOQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN6O2/c1-2-18-40(21-24-4-3-5-29(43)19-24)22-27-12-15-31-39-32(25-8-10-26(35)11-9-25)33(41(27)31)30-16-17-36-34(38-30)37-20-23-6-13-28(42)14-7-23/h3-11,13-14,16-17,19,27,42-43H,2,12,15,18,20-22H2,1H3,(H,36,37,38).
What are the key properties of 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol?
3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol has a molecular weight of 578.69 g/mol, XLogP of 6.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-fluorophenyl)-3-[2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-5-yl]methyl-propylamino]methyl]phenol is sourced from PubChem (CID 71132093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).