6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C35H39FN8O2S — CID 59612461

IUPAC6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2cccc(N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)c2)CC1
InChIInChI=1S/C35H39FN8O2S/c1-39-14-18-41(19-15-39)28-6-4-8-30(23-28)44(31-9-5-7-29(24-31)42-20-16-40(2)17-21-42)35-37-34-33(22-27(36)25-43(34)38-35)26-10-12-32(13-11-26)47(3,45)46/h4-13,22-25H,14-21H2,1-3H3
InChIKeyJTPYGGJDTQRWES-UHFFFAOYSA-N
MW654.82 g/mol
LogP4.91
Rot. Bonds7

About 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 59612461) has the molecular formula C35H39FN8O2S and a molecular weight of 654.82 g/mol. Its IUPAC name is 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound Name6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID59612461
Molecular FormulaC35H39FN8O2S
Molecular Weight654.82 g/mol
Exact Mass654.29
IUPAC Name6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCN1CCN(c2cccc(N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)c2)CC1
InChIInChI=1S/C35H39FN8O2S/c1-39-14-18-41(19-15-39)28-6-4-8-30(23-28)44(31-9-5-7-29(24-31)42-20-16-40(2)17-21-42)35-37-34-33(22-27(36)25-43(34)38-35)26-10-12-32(13-11-26)47(3,45)46/h4-13,22-25H,14-21H2,1-3H3
InChIKeyJTPYGGJDTQRWES-UHFFFAOYSA-N
XLogP4.91
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.82
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 59612461) is 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CN1CCN(c2cccc(N(c3cccc(N4CCN(C)CC4)c3)c3nc4c(-c5ccc(S(C)(=O)=O)cc5)cc(F)cn4n3)c2)CC1.
What is the InChIKey of 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is JTPYGGJDTQRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O2S/c1-39-14-18-41(19-15-39)28-6-4-8-30(23-28)44(31-9-5-7-29(24-31)42-20-16-40(2)17-21-42)35-37-34-33(22-27(36)25-43(34)38-35)26-10-12-32(13-11-26)47(3,45)46/h4-13,22-25H,14-21H2,1-3H3.
What are the key properties of 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 654.82 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N,N-bis[3-(4-methylpiperazin-1-yl)phenyl]-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 59612461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).