[7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol

C23H29N9O3 — CID 70989674

IUPAC[7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol
SMILESCOCCN(CCOC)c1ccc(/N=C2/C(C(O)N(C)C)=Nn3c2nnc3-c2cnccn2)cc1
InChIInChI=1S/C23H29N9O3/c1-30(2)23(33)20-19(22-28-27-21(32(22)29-20)18-15-24-9-10-25-18)26-16-5-7-17(8-6-16)31(11-13-34-3)12-14-35-4/h5-10,15,23,33H,11-14H2,1-4H3/b26-19-
InChIKeyGTNOHJRVURYKRY-XHPQRKPJSA-N
MW479.55 g/mol
LogP1.05
Rot. Bonds11

About [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol

[7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol (PubChem CID 70989674) has the molecular formula C23H29N9O3 and a molecular weight of 479.55 g/mol. Its IUPAC name is [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol.

Molecular Properties

Compound Name[7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol
PubChem CID70989674
Molecular FormulaC23H29N9O3
Molecular Weight479.55 g/mol
Exact Mass479.24
IUPAC Name[7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol
SMILESCOCCN(CCOC)c1ccc(/N=C2/C(C(O)N(C)C)=Nn3c2nnc3-c2cnccn2)cc1
InChIInChI=1S/C23H29N9O3/c1-30(2)23(33)20-19(22-28-27-21(32(22)29-20)18-15-24-9-10-25-18)26-16-5-7-17(8-6-16)31(11-13-34-3)12-14-35-4/h5-10,15,23,33H,11-14H2,1-4H3/b26-19-
InChIKeyGTNOHJRVURYKRY-XHPQRKPJSA-N
XLogP1.05
TPSA126.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.55
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol?
The IUPAC name of [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol (CID 70989674) is [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol.
What is the SMILES notation for [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol?
The canonical SMILES for [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol is COCCN(CCOC)c1ccc(/N=C2/C(C(O)N(C)C)=Nn3c2nnc3-c2cnccn2)cc1.
What is the InChIKey of [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol?
The InChIKey is GTNOHJRVURYKRY-XHPQRKPJSA-N. The full InChI is InChI=1S/C23H29N9O3/c1-30(2)23(33)20-19(22-28-27-21(32(22)29-20)18-15-24-9-10-25-18)26-16-5-7-17(8-6-16)31(11-13-34-3)12-14-35-4/h5-10,15,23,33H,11-14H2,1-4H3/b26-19-.
What are the key properties of [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol?
[7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol has a molecular weight of 479.55 g/mol, XLogP of 1.05, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[bis(2-methoxyethyl)amino]phenyl]imino-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-6-yl]-(dimethylamino)methanol is sourced from PubChem (CID 70989674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).