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

C19H25N5O2 — CID 66581695

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCOCc1cc2cn(-c3ccc(CNCCCN)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H25N5O2/c1-2-26-13-16-10-15-12-24(19(25)23-18(15)22-16)17-6-4-14(5-7-17)11-21-9-3-8-20/h4-7,10,12,21H,2-3,8-9,11,13,20H2,1H3,(H,22,23,25)
InChIKeyQHVYWLBKAUVFEB-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.69
Rot. Bonds9

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

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581695) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581695
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCOCc1cc2cn(-c3ccc(CNCCCN)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C19H25N5O2/c1-2-26-13-16-10-15-12-24(19(25)23-18(15)22-16)17-6-4-14(5-7-17)11-21-9-3-8-20/h4-7,10,12,21H,2-3,8-9,11,13,20H2,1H3,(H,22,23,25)
InChIKeyQHVYWLBKAUVFEB-UHFFFAOYSA-N
XLogP1.69
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581695) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is CCOCc1cc2cn(-c3ccc(CNCCCN)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is QHVYWLBKAUVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-2-26-13-16-10-15-12-24(19(25)23-18(15)22-16)17-6-4-14(5-7-17)11-21-9-3-8-20/h4-7,10,12,21H,2-3,8-9,11,13,20H2,1H3,(H,22,23,25).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 355.44 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(ethoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).