2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane

C26H29N9O — CID 170627990

IUPAC2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane
SMILESC(#Cc1nccc(N2CCCCCC2)n1)Cn1ccnc1.Nc1cc(-c2ccccc2O)nnc1N
InChIInChI=1S/C16H19N5.C10H10N4O/c1-2-4-12-21(11-3-1)16-7-8-18-15(19-16)6-5-10-20-13-9-17-14-20;11-7-5-8(13-14-10(7)12)6-3-1-2-4-9(6)15/h7-9,13-14H,1-4,10-12H2;1-5,15H,(H2,11,13)(H2,12,14)
InChIKeyZXJCJCQCKYSOJA-UHFFFAOYSA-N
MW483.58 g/mol
LogP3.12
Rot. Bonds3

About 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane

2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane (PubChem CID 170627990) has the molecular formula C26H29N9O and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane
PubChem CID170627990
Molecular FormulaC26H29N9O
Molecular Weight483.58 g/mol
Exact Mass483.25
IUPAC Name2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane
SMILESC(#Cc1nccc(N2CCCCCC2)n1)Cn1ccnc1.Nc1cc(-c2ccccc2O)nnc1N
InChIInChI=1S/C16H19N5.C10H10N4O/c1-2-4-12-21(11-3-1)16-7-8-18-15(19-16)6-5-10-20-13-9-17-14-20;11-7-5-8(13-14-10(7)12)6-3-1-2-4-9(6)15/h7-9,13-14H,1-4,10-12H2;1-5,15H,(H2,11,13)(H2,12,14)
InChIKeyZXJCJCQCKYSOJA-UHFFFAOYSA-N
XLogP3.12
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol
CID 170628411
2-[6-amino-5-[4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]pyridazin-3-yl]phenol
CID 170628578
2-[6-amino-5-[(5R)-4-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627851
2-[6-amino-5-[(3Z,6Z)-5-ethyl-5,8-dihydro-2H-azocin-1-yl]pyridazin-3-yl]phenol;2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine
CID 170628495
2-[6-amino-5-[(5R)-5-methyl-4-[2-(3-pyrrol-1-ylprop-1-ynyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628531
2-[6-amino-5-[4-[2-[3-(1,4-oxazepan-4-yl)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627968
2-[6-amino-5-[(5R)-4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628374
2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170627940
2-[6-amino-5-[4-[2-[3-(butan-2-ylamino)prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628278
2-[6-amino-5-[4-[2-[2-(1-methylimidazol-2-yl)ethynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628271
2-[6-amino-5-[9-[2-(3-aminoprop-1-ynyl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-2-yl]pyridazin-3-yl]phenol
CID 170628510
2-[6-amino-5-[4-[2-[3-[(3S)-3-methylmorpholin-4-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
CID 170628541

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane?
The IUPAC name of 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane (CID 170627990) is 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane.
What is the SMILES notation for 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane?
The canonical SMILES for 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane is C(#Cc1nccc(N2CCCCCC2)n1)Cn1ccnc1.Nc1cc(-c2ccccc2O)nnc1N.
What is the InChIKey of 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane?
The InChIKey is ZXJCJCQCKYSOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5.C10H10N4O/c1-2-4-12-21(11-3-1)16-7-8-18-15(19-16)6-5-10-20-13-9-17-14-20;11-7-5-8(13-14-10(7)12)6-3-1-2-4-9(6)15/h7-9,13-14H,1-4,10-12H2;1-5,15H,(H2,11,13)(H2,12,14).
What are the key properties of 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane?
2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane has a molecular weight of 483.58 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-diaminopyridazin-3-yl)phenol;1-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]azepane is sourced from PubChem (CID 170627990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).