3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C28H32N10O2 — CID 142746620

IUPAC3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCNc1ccc2nnc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3NCc3ccc(OC)cc3OC)n2n1
InChIInChI=1S/C28H32N10O2/c1-29-25-6-7-26-34-35-28(38(26)36-25)23-12-19(20-16-33-37(17-20)21-8-10-30-11-9-21)15-32-27(23)31-14-18-4-5-22(39-2)13-24(18)40-3/h4-7,12-13,15-17,21,30H,8-11,14H2,1-3H3,(H,29,36)(H,31,32)
InChIKeyDORVODYXPGDPLL-UHFFFAOYSA-N
MW540.63 g/mol
LogP3.65
Rot. Bonds9

About 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 142746620) has the molecular formula C28H32N10O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound Name3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID142746620
Molecular FormulaC28H32N10O2
Molecular Weight540.63 g/mol
Exact Mass540.27
IUPAC Name3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCNc1ccc2nnc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3NCc3ccc(OC)cc3OC)n2n1
InChIInChI=1S/C28H32N10O2/c1-29-25-6-7-26-34-35-28(38(26)36-25)23-12-19(20-16-33-37(17-20)21-8-10-30-11-9-21)15-32-27(23)31-14-18-4-5-22(39-2)13-24(18)40-3/h4-7,12-13,15-17,21,30H,8-11,14H2,1-3H3,(H,29,36)(H,31,32)
InChIKeyDORVODYXPGDPLL-UHFFFAOYSA-N
XLogP3.65
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine with MolForge

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Related Compounds

8-(4-Methoxyphenyl)-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59199121
N-[(1R)-1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155126886
7-cyclohexyl-6-[4-(3-methoxyphenoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15957980
5-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 655783
7-(8-Azabicyclo[3.2.1]oct-3-yl)-3-(3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 44226029
N-cyclopentyl-3-[2-(cyclopentylamino)-4-pyridinyl]-2-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 44626298
3,5-dimethoxy-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
CID 54766934
5-(4-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186181
5-(4-Methoxyphenyl)-7-[(1-methylpyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 70694813
6-(4-Piperazin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 118392586
8-(2,4-dimethylpyrimidin-5-yl)-N-[(2-fluoro-6-methoxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 132256889
N-(1-ethyl-4,5,6,7-tetrahydroindazol-5-yl)-8-(4-methoxy-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 142607769

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 142746620) is 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is CNc1ccc2nnc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3NCc3ccc(OC)cc3OC)n2n1.
What is the InChIKey of 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is DORVODYXPGDPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N10O2/c1-29-25-6-7-26-34-35-28(38(26)36-25)23-12-19(20-16-33-37(17-20)21-8-10-30-11-9-21)15-32-27(23)31-14-18-4-5-22(39-2)13-24(18)40-3/h4-7,12-13,15-17,21,30H,8-11,14H2,1-3H3,(H,29,36)(H,31,32).
What are the key properties of 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 540.63 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,4-dimethoxyphenyl)methylamino]-5-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]-N-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 142746620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).