N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C29H34N6O — CID 170967293

IUPACN-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1ccc(Oc2ccc(Nc3ncnn4ccc(C5CCNCC5)c34)cc2C)cc1/N=C/C(C)C
InChIInChI=1S/C29H34N6O/c1-19(2)17-31-26-16-24(7-5-20(26)3)36-27-8-6-23(15-21(27)4)34-29-28-25(22-9-12-30-13-10-22)11-14-35(28)33-18-32-29/h5-8,11,14-19,22,30H,9-10,12-13H2,1-4H3,(H,32,33,34)/b31-17+
InChIKeyGZIZCTRLFWYFBA-KBVAKVRCSA-N
MW482.63 g/mol
LogP6.71
Rot. Bonds7

About N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine

N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 170967293) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID170967293
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC NameN-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1ccc(Oc2ccc(Nc3ncnn4ccc(C5CCNCC5)c34)cc2C)cc1/N=C/C(C)C
InChIInChI=1S/C29H34N6O/c1-19(2)17-31-26-16-24(7-5-20(26)3)36-27-8-6-23(15-21(27)4)34-29-28-25(22-9-12-30-13-10-22)11-14-35(28)33-18-32-29/h5-8,11,14-19,22,30H,9-10,12-13H2,1-4H3,(H,32,33,34)/b31-17+
InChIKeyGZIZCTRLFWYFBA-KBVAKVRCSA-N
XLogP6.71
TPSA75.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(azetidin-3-yl)-N-[3-methyl-4-([1,2,4]triazolo[1,5-c]pyrimidin-7-yloxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 170966927
5-(2-azaspiro[3.3]heptan-6-yl)-N-[4-[(2-ethenylimino-1-methyl-4-pyridinyl)oxy]-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 170967220
5-(3,3-difluoropiperidin-4-yl)-N-[3-methyl-4-[[1-methyl-2-(2-methylprop-1-enylimino)-4-pyridinyl]oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 170967038
acetic acid;2-chloro-2-fluoro-1-[4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]ethanone
CID 174227078
(E)-4-(dimethylamino)-1-[3-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 170966854
(E)-4-[(3R,4R)-3,4-dimethoxypyrrolidin-1-yl]-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
CID 170966884
(E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
CID 170967330
(E)-4-(3-methoxyazetidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
CID 170967258
3,3-difluoro-4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidine-1-carboxylic acid
CID 174213428
1-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]pyrrolidin-3-ol
CID 146249258
cyclopentane;ethane;6-N-methyl-4-N-[3-methyl-4-[4-methyl-3-(2-methylbutylideneamino)phenoxy]phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 162429043
6-cyclopentyloxy-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
CID 147330210

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 170967293) is N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1ccc(Oc2ccc(Nc3ncnn4ccc(C5CCNCC5)c34)cc2C)cc1/N=C/C(C)C.
What is the InChIKey of N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is GZIZCTRLFWYFBA-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H34N6O/c1-19(2)17-31-26-16-24(7-5-20(26)3)36-27-8-6-23(15-21(27)4)34-29-28-25(22-9-12-30-13-10-22)11-14-35(28)33-18-32-29/h5-8,11,14-19,22,30H,9-10,12-13H2,1-4H3,(H,32,33,34)/b31-17+.
What are the key properties of N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 482.63 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[4-methyl-3-(2-methylpropylideneamino)phenoxy]phenyl]-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 170967293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).