6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C27H33F3N6O — CID 123686571

IUPAC6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCCc1cc(C2=CC3=CN(c4ccc(CNCCCN)cc4)C(=O)NC3N2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3N6O/c28-27(29,30)22-13-19(4-1-2-9-31)12-20(14-22)24-15-21-17-36(26(37)35-25(21)34-24)23-7-5-18(6-8-23)16-33-11-3-10-32/h5-8,12-15,17,25,33-34H,1-4,9-11,16,31-32H2,(H,35,37)
InChIKeyUCMKPHBLLJARDD-UHFFFAOYSA-N
MW514.60 g/mol
LogP3.81
Rot. Bonds11

About 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123686571) has the molecular formula C27H33F3N6O and a molecular weight of 514.60 g/mol. Its IUPAC name is 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123686571
Molecular FormulaC27H33F3N6O
Molecular Weight514.60 g/mol
Exact Mass514.27
IUPAC Name6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCCc1cc(C2=CC3=CN(c4ccc(CNCCCN)cc4)C(=O)NC3N2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3N6O/c28-27(29,30)22-13-19(4-1-2-9-31)12-20(14-22)24-15-21-17-36(26(37)35-25(21)34-24)23-7-5-18(6-8-23)16-33-11-3-10-32/h5-8,12-15,17,25,33-34H,1-4,9-11,16,31-32H2,(H,35,37)
InChIKeyUCMKPHBLLJARDD-UHFFFAOYSA-N
XLogP3.81
TPSA108.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 53.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123686571) is 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCCc1cc(C2=CC3=CN(c4ccc(CNCCCN)cc4)C(=O)NC3N2)cc(C(F)(F)F)c1.
What is the InChIKey of 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is UCMKPHBLLJARDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O/c28-27(29,30)22-13-19(4-1-2-9-31)12-20(14-22)24-15-21-17-36(26(37)35-25(21)34-24)23-7-5-18(6-8-23)16-33-11-3-10-32/h5-8,12-15,17,25,33-34H,1-4,9-11,16,31-32H2,(H,35,37).
What are the key properties of 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 514.60 g/mol, XLogP of 3.81, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123686571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).