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

C38H45F3N8O3S2 — CID 66581613

IUPAC4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(Cc5ccc(SC(F)(F)F)cc5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C38H45F3N8O3S2/c39-38(40,41)53-33-11-5-28(6-12-33)25-49(32-15-19-44-20-16-32)54(51,52)34-13-7-29(8-14-34)35-23-30-26-48(37(50)46-36(30)45-35)31-9-3-27(4-10-31)24-47(21-1-17-42)22-2-18-43/h3-14,23,26,32,44H,1-2,15-22,24-25,42-43H2,(H,45,46,50)
InChIKeyPALCNUNCDIZISU-UHFFFAOYSA-N
MW782.96 g/mol
LogP5.44
Rot. Bonds16

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

4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide (PubChem CID 66581613) has the molecular formula C38H45F3N8O3S2 and a molecular weight of 782.96 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-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
PubChem CID66581613
Molecular FormulaC38H45F3N8O3S2
Molecular Weight782.96 g/mol
Exact Mass782.30
IUPAC Name4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide
SMILESNCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(Cc5ccc(SC(F)(F)F)cc5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1
InChIInChI=1S/C38H45F3N8O3S2/c39-38(40,41)53-33-11-5-28(6-12-33)25-49(32-15-19-44-20-16-32)54(51,52)34-13-7-29(8-14-34)35-23-30-26-48(37(50)46-36(30)45-35)31-9-3-27(4-10-31)24-47(21-1-17-42)22-2-18-43/h3-14,23,26,32,44H,1-2,15-22,24-25,42-43H2,(H,45,46,50)
InChIKeyPALCNUNCDIZISU-UHFFFAOYSA-N
XLogP5.44
TPSA155.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.96
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide 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-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide (CID 66581613) is 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide.
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-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide is NCCCN(CCCN)Cc1ccc(-n2cc3cc(-c4ccc(S(=O)(=O)N(Cc5ccc(SC(F)(F)F)cc5)C5CCNCC5)cc4)[nH]c3nc2=O)cc1.
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-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is PALCNUNCDIZISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N8O3S2/c39-38(40,41)53-33-11-5-28(6-12-33)25-49(32-15-19-44-20-16-32)54(51,52)34-13-7-29(8-14-34)35-23-30-26-48(37(50)46-36(30)45-35)31-9-3-27(4-10-31)24-47(21-1-17-42)22-2-18-43/h3-14,23,26,32,44H,1-2,15-22,24-25,42-43H2,(H,45,46,50).
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-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide?
4-[3-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 782.96 g/mol, XLogP of 5.44, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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-piperidin-4-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 66581613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).