2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine

C22H30N8 — CID 67479148

IUPAC2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3nc4c(NCC5CCCN5)cccn4n3)cc2)CC1
InChIInChI=1S/C22H30N8/c1-28-12-14-29(15-13-28)19-8-6-17(7-9-19)25-22-26-21-20(5-3-11-30(21)27-22)24-16-18-4-2-10-23-18/h3,5-9,11,18,23-24H,2,4,10,12-16H2,1H3,(H,25,27)
InChIKeyNPLQBRVWYSNLRT-UHFFFAOYSA-N
MW406.54 g/mol
LogP2.39
Rot. Bonds6

About 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine

2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine (PubChem CID 67479148) has the molecular formula C22H30N8 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine.

Molecular Properties

Compound Name2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
PubChem CID67479148
Molecular FormulaC22H30N8
Molecular Weight406.54 g/mol
Exact Mass406.26
IUPAC Name2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine
SMILESCN1CCN(c2ccc(Nc3nc4c(NCC5CCCN5)cccn4n3)cc2)CC1
InChIInChI=1S/C22H30N8/c1-28-12-14-29(15-13-28)19-8-6-17(7-9-19)25-22-26-21-20(5-3-11-30(21)27-22)24-16-18-4-2-10-23-18/h3,5-9,11,18,23-24H,2,4,10,12-16H2,1H3,(H,25,27)
InChIKeyNPLQBRVWYSNLRT-UHFFFAOYSA-N
XLogP2.39
TPSA72.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 104973459
N-methyl-N-[[2-[[[2-[4-(2-pyrrolidin-2-ylethoxy)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]methyl]phenyl]methyl]methanesulfonamide
CID 67479082
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
N-methyl-N-[[2-[[2-[4-(1-methylpiperidin-4-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]amino]phenyl]methyl]methanesulfonamide
CID 59612594
8-(4-methoxyphenyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 70929679
4-(4-methylpiperazin-1-yl)-N-(piperidin-4-ylmethyl)aniline
CID 112719835
N-[2-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]ethynyl]phenyl]ethanesulfonamide
CID 67481569
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
N-methyl-N-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide
CID 70826743
9-cyclopentyl-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-pyridin-3-ylpurine-2,8-diamine
CID 54760771
N-(4-morpholin-4-ylphenyl)-8-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 158996401
2-[[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxymethyl]benzonitrile
CID 59612638

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine?
The IUPAC name of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine (CID 67479148) is 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine.
What is the SMILES notation for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine?
The canonical SMILES for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine is CN1CCN(c2ccc(Nc3nc4c(NCC5CCCN5)cccn4n3)cc2)CC1.
What is the InChIKey of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine?
The InChIKey is NPLQBRVWYSNLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8/c1-28-12-14-29(15-13-28)19-8-6-17(7-9-19)25-22-26-21-20(5-3-11-30(21)27-22)24-16-18-4-2-10-23-18/h3,5-9,11,18,23-24H,2,4,10,12-16H2,1H3,(H,25,27).
What are the key properties of 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine?
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine has a molecular weight of 406.54 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-2,8-diamine is sourced from PubChem (CID 67479148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).