N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C26H30N6O2S — CID 67478979

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)cc1
InChIInChI=1S/C26H30N6O2S/c1-19(2)35(33,34)23-12-6-20(7-13-23)24-5-4-14-32-25(24)28-26(29-32)27-21-8-10-22(11-9-21)31-17-15-30(3)16-18-31/h4-14,19H,15-18H2,1-3H3,(H,27,29)
InChIKeyXSEFAPQYUPBDKK-UHFFFAOYSA-N
MW490.63 g/mol
LogP4.07
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 67478979) has the molecular formula C26H30N6O2S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID67478979
Molecular FormulaC26H30N6O2S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)cc1
InChIInChI=1S/C26H30N6O2S/c1-19(2)35(33,34)23-12-6-20(7-13-23)24-5-4-14-32-25(24)28-26(29-32)27-21-8-10-22(11-9-21)31-17-15-30(3)16-18-31/h4-14,19H,15-18H2,1-3H3,(H,27,29)
InChIKeyXSEFAPQYUPBDKK-UHFFFAOYSA-N
XLogP4.07
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 67478979) is N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is CC(C)S(=O)(=O)c1ccc(-c2cccn3nc(Nc4ccc(N5CCN(C)CC5)cc4)nc23)cc1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is XSEFAPQYUPBDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S/c1-19(2)35(33,34)23-12-6-20(7-13-23)24-5-4-14-32-25(24)28-26(29-32)27-21-8-10-22(11-9-21)31-17-15-30(3)16-18-31/h4-14,19H,15-18H2,1-3H3,(H,27,29).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 490.63 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(4-propan-2-ylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 67478979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).