2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide

About 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide

2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide (PubChem CID 123633278) has the molecular formula C23H35N7O3S and a molecular weight of 489.65 g/mol. Its IUPAC name is 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide.

Molecular Properties

Compound Name	2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide
PubChem CID	123633278
Molecular Formula	C23H35N7O3S
Molecular Weight	489.65 g/mol
Exact Mass	489.25
IUPAC Name	2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide
SMILES	NCCCNCc1ccc(N2C=C3C=C(CCS(=O)(=O)NC4CCNCC4)NC3NC2=O)cc1
InChI	InChI=1S/C23H35N7O3S/c24-9-1-10-26-15-17-2-4-21(5-3-17)30-16-18-14-20(27-22(18)28-23(30)31)8-13-34(32,33)29-19-6-11-25-12-7-19/h2-5,14,16,19,22,25-27,29H,1,6-13,15,24H2,(H,28,31)
InChIKey	MJGRGXAUZOXQSB-UHFFFAOYSA-N
XLogP	0.41
TPSA	140.62 Å²
H-Bond Donors	6
H-Bond Acceptors	7
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide?

The IUPAC name of 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide (CID 123633278) is 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide.

What is the SMILES notation for 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide?

The canonical SMILES for 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide is NCCCNCc1ccc(N2C=C3C=C(CCS(=O)(=O)NC4CCNCC4)NC3NC2=O)cc1.

What is the InChIKey of 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide?

The InChIKey is MJGRGXAUZOXQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O3S/c24-9-1-10-26-15-17-2-4-21(5-3-17)30-16-18-14-20(27-22(18)28-23(30)31)8-13-34(32,33)29-19-6-11-25-12-7-19/h2-5,14,16,19,22,25-27,29H,1,6-13,15,24H2,(H,28,31).

What are the key properties of 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide?

2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide has a molecular weight of 489.65 g/mol, XLogP of 0.41, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide is sourced from PubChem (CID 123633278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).