2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C24H34N8O3S — CID 66581947

IUPAC2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(CCS(=O)(=O)C4CCNCC4)[nH]c3nc2=O)cc1
InChIInChI=1S/C24H34N8O3S/c25-23(26)29-10-1-9-28-15-17-2-4-20(5-3-17)32-16-18-14-19(30-22(18)31-24(32)33)8-13-36(34,35)21-6-11-27-12-7-21/h2-5,14,16,21,27-28H,1,6-13,15H2,(H4,25,26,29)(H,30,31,33)
InChIKeyXNXYIWWPOZNNHQ-UHFFFAOYSA-N
MW514.66 g/mol
LogP0.18
Rot. Bonds11

About 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 66581947) has the molecular formula C24H34N8O3S and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID66581947
Molecular FormulaC24H34N8O3S
Molecular Weight514.66 g/mol
Exact Mass514.25
IUPAC Name2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3cc(CCS(=O)(=O)C4CCNCC4)[nH]c3nc2=O)cc1
InChIInChI=1S/C24H34N8O3S/c25-23(26)29-10-1-9-28-15-17-2-4-20(5-3-17)32-16-18-14-19(30-22(18)31-24(32)33)8-13-36(34,35)21-6-11-27-12-7-21/h2-5,14,16,21,27-28H,1,6-13,15H2,(H4,25,26,29)(H,30,31,33)
InChIKeyXNXYIWWPOZNNHQ-UHFFFAOYSA-N
XLogP0.18
TPSA173.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 66581947) is 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-n2cc3cc(CCS(=O)(=O)C4CCNCC4)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is XNXYIWWPOZNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O3S/c25-23(26)29-10-1-9-28-15-17-2-4-20(5-3-17)32-16-18-14-19(30-22(18)31-24(32)33)8-13-36(34,35)21-6-11-27-12-7-21/h2-5,14,16,21,27-28H,1,6-13,15H2,(H4,25,26,29)(H,30,31,33).
What are the key properties of 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 514.66 g/mol, XLogP of 0.18, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[2-oxo-6-(2-piperidin-4-ylsulfonylethyl)-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).