N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C26H32N8O3S — CID 67479443

IUPACN-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O
InChIInChI=1S/C26H32N8O3S/c1-32(38(2,35)36)24-20(7-5-13-27-24)19-28-23-8-6-16-34-25(23)30-26(31-34)29-21-9-11-22(12-10-21)37-18-17-33-14-3-4-15-33/h5-13,16,28H,3-4,14-15,17-19H2,1-2H3,(H,29,31)
InChIKeyQSZOUSWVOCYWSS-UHFFFAOYSA-N
MW536.66 g/mol
LogP3.35
Rot. Bonds11

About N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 67479443) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
PubChem CID67479443
Molecular FormulaC26H32N8O3S
Molecular Weight536.66 g/mol
Exact Mass536.23
IUPAC NameN-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O
InChIInChI=1S/C26H32N8O3S/c1-32(38(2,35)36)24-20(7-5-13-27-24)19-28-23-8-6-16-34-25(23)30-26(31-34)29-21-9-11-22(12-10-21)37-18-17-33-14-3-4-15-33/h5-13,16,28H,3-4,14-15,17-19H2,1-2H3,(H,29,31)
InChIKeyQSZOUSWVOCYWSS-UHFFFAOYSA-N
XLogP3.35
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 67479443) is N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1cccn2nc(Nc3ccc(OCCN4CCCC4)cc3)nc12)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
The InChIKey is QSZOUSWVOCYWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-32(38(2,35)36)24-20(7-5-13-27-24)19-28-23-8-6-16-34-25(23)30-26(31-34)29-21-9-11-22(12-10-21)37-18-17-33-14-3-4-15-33/h5-13,16,28H,3-4,14-15,17-19H2,1-2H3,(H,29,31).
What are the key properties of N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 536.66 g/mol, XLogP of 3.35, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[[[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 67479443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).