2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide (PubChem CID 123873407) has the molecular formula C29H45N7O4S and a molecular weight of 587.79 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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide
PubChem CID	123873407
Molecular Formula	C29H45N7O4S
Molecular Weight	587.79 g/mol
Exact Mass	587.33
IUPAC Name	2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide
SMILES	NCCCNCc1ccc(N2C=C3C=C(CCS(=O)(=O)N(CC4CCOCC4)C4CCNCC4)NC3NC2=O)cc1
InChI	InChI=1S/C29H45N7O4S/c30-11-1-12-32-19-22-2-4-26(5-3-22)35-21-24-18-25(33-28(24)34-29(35)37)10-17-41(38,39)36(27-6-13-31-14-7-27)20-23-8-15-40-16-9-23/h2-5,18,21,23,27-28,31-33H,1,6-17,19-20,30H2,(H,34,37)
InChIKey	SMWAIIBVNVFZLB-UHFFFAOYSA-N
XLogP	1.55
TPSA	141.06 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide (CID 123873407) is 2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide is NCCCNCc1ccc(N2C=C3C=C(CCS(=O)(=O)N(CC4CCOCC4)C4CCNCC4)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-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide?

The InChIKey is SMWAIIBVNVFZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O4S/c30-11-1-12-32-19-22-2-4-26(5-3-22)35-21-24-18-25(33-28(24)34-29(35)37)10-17-41(38,39)36(27-6-13-31-14-7-27)20-23-8-15-40-16-9-23/h2-5,18,21,23,27-28,31-33H,1,6-17,19-20,30H2,(H,34,37).

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-(oxan-4-ylmethyl)-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-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide has a molecular weight of 587.79 g/mol, XLogP of 1.55, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide is sourced from PubChem (CID 123873407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).