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

C23H33N7O — CID 66581396

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(CCNC4CCNCC4)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H33N7O/c24-9-1-10-26-15-17-2-4-21(5-3-17)30-16-18-14-20(28-22(18)29-23(30)31)8-13-27-19-6-11-25-12-7-19/h2-5,14,16,19,25-27H,1,6-13,15,24H2,(H,28,29,31)
InChIKeyODROOZBCSYKDHA-UHFFFAOYSA-N
MW423.57 g/mol
LogP1.04
Rot. Bonds10

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

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 66581396) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID66581396
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(CCNC4CCNCC4)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H33N7O/c24-9-1-10-26-15-17-2-4-21(5-3-17)30-16-18-14-20(28-22(18)29-23(30)31)8-13-27-19-6-11-25-12-7-19/h2-5,14,16,19,25-27H,1,6-13,15,24H2,(H,28,29,31)
InChIKeyODROOZBCSYKDHA-UHFFFAOYSA-N
XLogP1.04
TPSA112.79 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 66581396) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(-n2cc3cc(CCNC4CCNCC4)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is ODROOZBCSYKDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c24-9-1-10-26-15-17-2-4-21(5-3-17)30-16-18-14-20(28-22(18)29-23(30)31)8-13-27-19-6-11-25-12-7-19/h2-5,14,16,19,25-27H,1,6-13,15,24H2,(H,28,29,31).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 423.57 g/mol, XLogP of 1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[2-(piperidin-4-ylamino)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 66581396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).