1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea

C22H27N7O — CID 122289294

IUPAC1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1
InChIInChI=1S/C22H27N7O/c1-22(2,3)16-4-6-17(7-5-16)27-21(30)25-15-14-24-19-8-9-20(29-28-19)26-18-10-12-23-13-11-18/h4-13H,14-15H2,1-3H3,(H,24,28)(H,23,26,29)(H2,25,27,30)
InChIKeyXDNUQLLNSYMLNC-UHFFFAOYSA-N
MW405.51 g/mol
LogP4.15
Rot. Bonds7

About 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea

1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea (PubChem CID 122289294) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
PubChem CID122289294
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1
InChIInChI=1S/C22H27N7O/c1-22(2,3)16-4-6-17(7-5-16)27-21(30)25-15-14-24-19-8-9-20(29-28-19)26-18-10-12-23-13-11-18/h4-13H,14-15H2,1-3H3,(H,24,28)(H,23,26,29)(H2,25,27,30)
InChIKeyXDNUQLLNSYMLNC-UHFFFAOYSA-N
XLogP4.15
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065114
1-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122289048
1-(3-fluoro-4-methylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065120
1-(3-chlorophenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121065102
N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 42111935
1-(2-methoxyphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 42111951
4-acetyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 122289215
4-fluoro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700102
4-iodo-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121065155
4-chloro-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 56700446
4-tert-butyl-N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121065135
1-phenyl-3-[2-[[6-(pyridin-2-ylamino)pyridazin-3-yl]amino]ethyl]urea
CID 121064857

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea (CID 122289294) is 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea is CC(C)(C)c1ccc(NC(=O)NCCNc2ccc(Nc3ccncc3)nn2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
The InChIKey is XDNUQLLNSYMLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-22(2,3)16-4-6-17(7-5-16)27-21(30)25-15-14-24-19-8-9-20(29-28-19)26-18-10-12-23-13-11-18/h4-13H,14-15H2,1-3H3,(H,24,28)(H,23,26,29)(H2,25,27,30).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea?
1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea has a molecular weight of 405.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]urea is sourced from PubChem (CID 122289294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).