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

C18H23N5O2 — CID 66581961

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCOCc1cc2cn(-c3ccc(CNCCCN)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C18H23N5O2/c1-25-12-15-9-14-11-23(18(24)22-17(14)21-15)16-5-3-13(4-6-16)10-20-8-2-7-19/h3-6,9,11,20H,2,7-8,10,12,19H2,1H3,(H,21,22,24)
InChIKeyGBCFSWIXZHTPSY-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.30
Rot. Bonds8

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

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581961) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581961
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCOCc1cc2cn(-c3ccc(CNCCCN)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C18H23N5O2/c1-25-12-15-9-14-11-23(18(24)22-17(14)21-15)16-5-3-13(4-6-16)10-20-8-2-7-19/h3-6,9,11,20H,2,7-8,10,12,19H2,1H3,(H,21,22,24)
InChIKeyGBCFSWIXZHTPSY-UHFFFAOYSA-N
XLogP1.30
TPSA97.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.30
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-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581961) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is COCc1cc2cn(-c3ccc(CNCCCN)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is GBCFSWIXZHTPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-25-12-15-9-14-11-23(18(24)22-17(14)21-15)16-5-3-13(4-6-16)10-20-8-2-7-19/h3-6,9,11,20H,2,7-8,10,12,19H2,1H3,(H,21,22,24).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 341.42 g/mol, XLogP of 1.30, 8 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-(methoxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).