N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C27H31N7O2S — CID 122452707

IUPACN-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1Cn1ccc2cnc(Nc3ccc(N4CC5CCNCC54)cc3)cc21)S(C)(=O)=O
InChIInChI=1S/C27H31N7O2S/c1-32(37(2,35)36)27-21(4-3-11-29-27)17-33-13-10-19-15-30-26(14-24(19)33)31-22-5-7-23(8-6-22)34-18-20-9-12-28-16-25(20)34/h3-8,10-11,13-15,20,25,28H,9,12,16-18H2,1-2H3,(H,30,31)
InChIKeySJXMNGRNWRXFGE-UHFFFAOYSA-N
MW517.66 g/mol
LogP3.42
Rot. Bonds7

About N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 122452707) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID122452707
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC NameN-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1Cn1ccc2cnc(Nc3ccc(N4CC5CCNCC54)cc3)cc21)S(C)(=O)=O
InChIInChI=1S/C27H31N7O2S/c1-32(37(2,35)36)27-21(4-3-11-29-27)17-33-13-10-19-15-30-26(14-24(19)33)31-22-5-7-23(8-6-22)34-18-20-9-12-28-16-25(20)34/h3-8,10-11,13-15,20,25,28H,9,12,16-18H2,1-2H3,(H,30,31)
InChIKeySJXMNGRNWRXFGE-UHFFFAOYSA-N
XLogP3.42
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 122452707) is N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1Cn1ccc2cnc(Nc3ccc(N4CC5CCNCC54)cc3)cc21)S(C)(=O)=O.
What is the InChIKey of N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is SJXMNGRNWRXFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-32(37(2,35)36)27-21(4-3-11-29-27)17-33-13-10-19-15-30-26(14-24(19)33)31-22-5-7-23(8-6-22)34-18-20-9-12-28-16-25(20)34/h3-8,10-11,13-15,20,25,28H,9,12,16-18H2,1-2H3,(H,30,31).
What are the key properties of N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 517.66 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[4-(3,8-diazabicyclo[4.2.0]octan-8-yl)anilino]pyrrolo[3,2-c]pyridin-1-yl]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 122452707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).