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

C25H30N8O3S — CID 67478760

IUPACN-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1Nc1cccn2nc(Nc3ccc(OCCC4CCCN4)cc3)nc12)S(C)(=O)=O
InChIInChI=1S/C25H30N8O3S/c1-32(37(2,34)35)23-21(7-4-15-27-23)29-22-8-5-16-33-24(22)30-25(31-33)28-19-9-11-20(12-10-19)36-17-13-18-6-3-14-26-18/h4-5,7-12,15-16,18,26,29H,3,6,13-14,17H2,1-2H3,(H,28,31)
InChIKeyMLKOTEPMQWSZPA-UHFFFAOYSA-N
MW522.64 g/mol
LogP3.53
Rot. Bonds10

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

N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide (PubChem CID 67478760) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide
PubChem CID67478760
Molecular FormulaC25H30N8O3S
Molecular Weight522.64 g/mol
Exact Mass522.22
IUPAC NameN-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide
SMILESCN(c1ncccc1Nc1cccn2nc(Nc3ccc(OCCC4CCCN4)cc3)nc12)S(C)(=O)=O
InChIInChI=1S/C25H30N8O3S/c1-32(37(2,34)35)23-21(7-4-15-27-23)29-22-8-5-16-33-24(22)30-25(31-33)28-19-9-11-20(12-10-19)36-17-13-18-6-3-14-26-18/h4-5,7-12,15-16,18,26,29H,3,6,13-14,17H2,1-2H3,(H,28,31)
InChIKeyMLKOTEPMQWSZPA-UHFFFAOYSA-N
XLogP3.53
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.53
H-Bond Donors ≤ 53
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-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide (CID 67478760) is N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1Nc1cccn2nc(Nc3ccc(OCCC4CCCN4)cc3)nc12)S(C)(=O)=O.
What is the InChIKey of N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide?
The InChIKey is MLKOTEPMQWSZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-32(37(2,34)35)23-21(7-4-15-27-23)29-22-8-5-16-33-24(22)30-25(31-33)28-19-9-11-20(12-10-19)36-17-13-18-6-3-14-26-18/h4-5,7-12,15-16,18,26,29H,3,6,13-14,17H2,1-2H3,(H,28,31).
What are the key properties of N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide?
N-methyl-N-[3-[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide has a molecular weight of 522.64 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 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-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 67478760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).