7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C25H30N8O2 — CID 167282981

IUPAC7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESC=N/C(=C\C=C(/C)N1CCNCC1)Nc1ncc2cc(C(=O)N(C)C)c(-c3ccc(O)cc3)n2n1
InChIInChI=1S/C25H30N8O2/c1-17(32-13-11-27-12-14-32)5-10-22(26-2)29-25-28-16-19-15-21(24(35)31(3)4)23(33(19)30-25)18-6-8-20(34)9-7-18/h5-10,15-16,27,34H,2,11-14H2,1,3-4H3,(H,29,30)/b17-5+,22-10+
InChIKeyPYDWNQBBEDEZTN-LTUQUDDFSA-N
MW474.57 g/mol
LogP2.57
Rot. Bonds7

About 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 167282981) has the molecular formula C25H30N8O2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID167282981
Molecular FormulaC25H30N8O2
Molecular Weight474.57 g/mol
Exact Mass474.25
IUPAC Name7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESC=N/C(=C\C=C(/C)N1CCNCC1)Nc1ncc2cc(C(=O)N(C)C)c(-c3ccc(O)cc3)n2n1
InChIInChI=1S/C25H30N8O2/c1-17(32-13-11-27-12-14-32)5-10-22(26-2)29-25-28-16-19-15-21(24(35)31(3)4)23(33(19)30-25)18-6-8-20(34)9-7-18/h5-10,15-16,27,34H,2,11-14H2,1,3-4H3,(H,29,30)/b17-5+,22-10+
InChIKeyPYDWNQBBEDEZTN-LTUQUDDFSA-N
XLogP2.57
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 167282981) is 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is C=N/C(=C\C=C(/C)N1CCNCC1)Nc1ncc2cc(C(=O)N(C)C)c(-c3ccc(O)cc3)n2n1.
What is the InChIKey of 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is PYDWNQBBEDEZTN-LTUQUDDFSA-N. The full InChI is InChI=1S/C25H30N8O2/c1-17(32-13-11-27-12-14-32)5-10-22(26-2)29-25-28-16-19-15-21(24(35)31(3)4)23(33(19)30-25)18-6-8-20(34)9-7-18/h5-10,15-16,27,34H,2,11-14H2,1,3-4H3,(H,29,30)/b17-5+,22-10+.
What are the key properties of 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxyphenyl)-N,N-dimethyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 167282981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).