N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide

C25H33N5O3S — CID 127046818

IUPACN,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(=O)N(C)C)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C25H33N5O3S/c1-18(2)17-34(32,33)30-11-10-21-22(19-6-8-20(9-7-19)25(31)27(3)4)16-23(26-24(21)30)29-14-12-28(5)13-15-29/h6-11,16,18H,12-15,17H2,1-5H3
InChIKeyBRVSKBDIAQYZNZ-UHFFFAOYSA-N
MW483.64 g/mol
LogP2.99
Rot. Bonds6

About N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide

N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide (PubChem CID 127046818) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide
PubChem CID127046818
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC NameN,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide
SMILESCC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(=O)N(C)C)cc3)cc(N3CCN(C)CC3)nc21
InChIInChI=1S/C25H33N5O3S/c1-18(2)17-34(32,33)30-11-10-21-22(19-6-8-20(9-7-19)25(31)27(3)4)16-23(26-24(21)30)29-14-12-28(5)13-15-29/h6-11,16,18H,12-15,17H2,1-5H3
InChIKeyBRVSKBDIAQYZNZ-UHFFFAOYSA-N
XLogP2.99
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide (CID 127046818) is N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide is CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(C(=O)N(C)C)cc3)cc(N3CCN(C)CC3)nc21.
What is the InChIKey of N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide?
The InChIKey is BRVSKBDIAQYZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-18(2)17-34(32,33)30-11-10-21-22(19-6-8-20(9-7-19)25(31)27(3)4)16-23(26-24(21)30)29-14-12-28(5)13-15-29/h6-11,16,18H,12-15,17H2,1-5H3.
What are the key properties of N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide?
N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide has a molecular weight of 483.64 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]benzamide is sourced from PubChem (CID 127046818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).