2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

C18H19N9O — CID 126937398

IUPAC2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1C1CCC(Nc2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H19N9O/c28-16-6-5-15(26-11-19-9-23-26)25-27(16)13-3-1-12(2-4-13)24-18-14-7-8-20-17(14)21-10-22-18/h5-13H,1-4H2,(H2,20,21,22,24)
InChIKeyOMVSYYKRPRXQCS-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.69
Rot. Bonds4

About 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 126937398) has the molecular formula C18H19N9O and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID126937398
Molecular FormulaC18H19N9O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1C1CCC(Nc2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C18H19N9O/c28-16-6-5-15(26-11-19-9-23-26)25-27(16)13-3-1-12(2-4-13)24-18-14-7-8-20-17(14)21-10-22-18/h5-13H,1-4H2,(H2,20,21,22,24)
InChIKeyOMVSYYKRPRXQCS-UHFFFAOYSA-N
XLogP1.69
TPSA119.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937327
2-[4-(pyrazolo[1,5-a]pyrazin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937265
2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937272
2-[4-(cyclopropylmethylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937259
2-[4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937277
2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937235
2-[4-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937252
2-[4-[(2-methylquinolin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937330
2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937273
N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1H-indazole-3-carboxamide
CID 126937224
2-[4-[(2-chloro-3-methoxyphenyl)methylamino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937300
N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1-benzofuran-2-carboxamide
CID 126937171

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (CID 126937398) is 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is O=c1ccc(-n2cncn2)nn1C1CCC(Nc2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is OMVSYYKRPRXQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9O/c28-16-6-5-15(26-11-19-9-23-26)25-27(16)13-3-1-12(2-4-13)24-18-14-7-8-20-17(14)21-10-22-18/h5-13H,1-4H2,(H2,20,21,22,24).
What are the key properties of 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 377.41 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126937398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).