6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C18H24N6O — CID 66581453

IUPAC6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(CCN)[nH]c3nc2=O)cc1
InChIInChI=1S/C18H24N6O/c19-7-1-9-21-11-13-2-4-16(5-3-13)24-12-14-10-15(6-8-20)22-17(14)23-18(24)25/h2-5,10,12,21H,1,6-9,11,19-20H2,(H,22,23,25)
InChIKeyDIXSASURLYKBAZ-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.65
Rot. Bonds8

About 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581453) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581453
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(CCN)[nH]c3nc2=O)cc1
InChIInChI=1S/C18H24N6O/c19-7-1-9-21-11-13-2-4-16(5-3-13)24-12-14-10-15(6-8-20)22-17(14)23-18(24)25/h2-5,10,12,21H,1,6-9,11,19-20H2,(H,22,23,25)
InChIKeyDIXSASURLYKBAZ-UHFFFAOYSA-N
XLogP0.65
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581453) is 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(-n2cc3cc(CCN)[nH]c3nc2=O)cc1.
What is the InChIKey of 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is DIXSASURLYKBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c19-7-1-9-21-11-13-2-4-16(5-3-13)24-12-14-10-15(6-8-20)22-17(14)23-18(24)25/h2-5,10,12,21H,1,6-9,11,19-20H2,(H,22,23,25).
What are the key properties of 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 340.43 g/mol, XLogP of 0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-3-[4-[(3-aminopropylamino)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).