N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide

C27H28N6O2S — CID 162651558

IUPACN-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIInChI=1S/C27H28N6O2S/c1-32-7-9-33(10-8-32)18-19-3-5-21(6-4-19)23-14-25-26(17-30-27(25)29-16-23)22-11-20(15-28)12-24(13-22)31-36(2,34)35/h3-6,11-14,16-17,31H,7-10,18H2,1-2H3,(H,29,30)
InChIKeySHHUINVCDPOTOD-UHFFFAOYSA-N
MW500.63 g/mol
LogP3.89
Rot. Bonds6

About N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide

N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (PubChem CID 162651558) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
PubChem CID162651558
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC NameN-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)CC1
InChIInChI=1S/C27H28N6O2S/c1-32-7-9-33(10-8-32)18-19-3-5-21(6-4-19)23-14-25-26(17-30-27(25)29-16-23)22-11-20(15-28)12-24(13-22)31-36(2,34)35/h3-6,11-14,16-17,31H,7-10,18H2,1-2H3,(H,29,30)
InChIKeySHHUINVCDPOTOD-UHFFFAOYSA-N
XLogP3.89
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (CID 162651558) is N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)cc2)CC1.
What is the InChIKey of N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The InChIKey is SHHUINVCDPOTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-32-7-9-33(10-8-32)18-19-3-5-21(6-4-19)23-14-25-26(17-30-27(25)29-16-23)22-11-20(15-28)12-24(13-22)31-36(2,34)35/h3-6,11-14,16-17,31H,7-10,18H2,1-2H3,(H,29,30).
What are the key properties of N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide has a molecular weight of 500.63 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162651558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).