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

C28H35N7O3S — CID 123666141

IUPAC4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
SMILESNC1CCN(Cc2ccc(N3C=C4C=C(c5ccc(S(=O)(=O)NC6CCNCC6)cc5)NC4NC3=O)cc2)C1
InChIInChI=1S/C28H35N7O3S/c29-22-11-14-34(18-22)16-19-1-5-24(6-2-19)35-17-21-15-26(31-27(21)32-28(35)36)20-3-7-25(8-4-20)39(37,38)33-23-9-12-30-13-10-23/h1-8,15,17,22-23,27,30-31,33H,9-14,16,18,29H2,(H,32,36)
InChIKeyVVGGRWJIPPAVRK-UHFFFAOYSA-N
MW549.70 g/mol
LogP1.63
Rot. Bonds7

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

4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 123666141) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID123666141
Molecular FormulaC28H35N7O3S
Molecular Weight549.70 g/mol
Exact Mass549.25
IUPAC Name4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
SMILESNC1CCN(Cc2ccc(N3C=C4C=C(c5ccc(S(=O)(=O)NC6CCNCC6)cc5)NC4NC3=O)cc2)C1
InChIInChI=1S/C28H35N7O3S/c29-22-11-14-34(18-22)16-19-1-5-24(6-2-19)35-17-21-15-26(31-27(21)32-28(35)36)20-3-7-25(8-4-20)39(37,38)33-23-9-12-30-13-10-23/h1-8,15,17,22-23,27,30-31,33H,9-14,16,18,29H2,(H,32,36)
InChIKeyVVGGRWJIPPAVRK-UHFFFAOYSA-N
XLogP1.63
TPSA131.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide (CID 123666141) is 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is NC1CCN(Cc2ccc(N3C=C4C=C(c5ccc(S(=O)(=O)NC6CCNCC6)cc5)NC4NC3=O)cc2)C1.
What is the InChIKey of 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is VVGGRWJIPPAVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3S/c29-22-11-14-34(18-22)16-19-1-5-24(6-2-19)35-17-21-15-26(31-27(21)32-28(35)36)20-3-7-25(8-4-20)39(37,38)33-23-9-12-30-13-10-23/h1-8,15,17,22-23,27,30-31,33H,9-14,16,18,29H2,(H,32,36).
What are the key properties of 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide?
4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 549.70 g/mol, XLogP of 1.63, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 123666141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).