4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide

C38H47FN8O3S — CID 66581854

IUPAC4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESCc1cc(F)cc(CN(C2CCNCC2)S(=O)(=O)c2ccc(-c3cc4cn(-c5ccc(CN(CCCN)CCCN)cc5)c(=O)nc4[nH]3)cc2)c1
InChIInChI=1S/C38H47FN8O3S/c1-27-20-29(22-32(39)21-27)25-47(34-12-16-42-17-13-34)51(49,50)35-10-6-30(7-11-35)36-23-31-26-46(38(48)44-37(31)43-36)33-8-4-28(5-9-33)24-45(18-2-14-40)19-3-15-41/h4-11,20-23,26,34,42H,2-3,12-19,24-25,40-41H2,1H3,(H,43,44,48)
InChIKeyUYKITVUHXIGVRI-UHFFFAOYSA-N
MW714.91 g/mol
LogP4.27
Rot. Bonds15

About 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide

4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide (PubChem CID 66581854) has the molecular formula C38H47FN8O3S and a molecular weight of 714.91 g/mol. Its IUPAC name is 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide
PubChem CID66581854
Molecular FormulaC38H47FN8O3S
Molecular Weight714.91 g/mol
Exact Mass714.35
IUPAC Name4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide
SMILESCc1cc(F)cc(CN(C2CCNCC2)S(=O)(=O)c2ccc(-c3cc4cn(-c5ccc(CN(CCCN)CCCN)cc5)c(=O)nc4[nH]3)cc2)c1
InChIInChI=1S/C38H47FN8O3S/c1-27-20-29(22-32(39)21-27)25-47(34-12-16-42-17-13-34)51(49,50)35-10-6-30(7-11-35)36-23-31-26-46(38(48)44-37(31)43-36)33-8-4-28(5-9-33)24-45(18-2-14-40)19-3-15-41/h4-11,20-23,26,34,42H,2-3,12-19,24-25,40-41H2,1H3,(H,43,44,48)
InChIKeyUYKITVUHXIGVRI-UHFFFAOYSA-N
XLogP4.27
TPSA155.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.91
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide (CID 66581854) is 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide is Cc1cc(F)cc(CN(C2CCNCC2)S(=O)(=O)c2ccc(-c3cc4cn(-c5ccc(CN(CCCN)CCCN)cc5)c(=O)nc4[nH]3)cc2)c1.
What is the InChIKey of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide?
The InChIKey is UYKITVUHXIGVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN8O3S/c1-27-20-29(22-32(39)21-27)25-47(34-12-16-42-17-13-34)51(49,50)35-10-6-30(7-11-35)36-23-31-26-46(38(48)44-37(31)43-36)33-8-4-28(5-9-33)24-45(18-2-14-40)19-3-15-41/h4-11,20-23,26,34,42H,2-3,12-19,24-25,40-41H2,1H3,(H,43,44,48).
What are the key properties of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide?
4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide has a molecular weight of 714.91 g/mol, XLogP of 4.27, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(3-fluoro-5-methylphenyl)methyl]-N-piperidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 66581854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).