2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

C19H22N10O — CID 126937272

IUPAC2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESCc1nc(NC2CCC(n3nc(-n4cncn4)ccc3=O)CC2)c2cnn(C)c2n1
InChIInChI=1S/C19H22N10O/c1-12-23-18(15-9-21-27(2)19(15)24-12)25-13-3-5-14(6-4-13)29-17(30)8-7-16(26-29)28-11-20-10-22-28/h7-11,13-14H,3-6H2,1-2H3,(H,23,24,25)
InChIKeyWJTSCGOLERIUKV-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.40
Rot. Bonds4

About 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 126937272) has the molecular formula C19H22N10O and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID126937272
Molecular FormulaC19H22N10O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESCc1nc(NC2CCC(n3nc(-n4cncn4)ccc3=O)CC2)c2cnn(C)c2n1
InChIInChI=1S/C19H22N10O/c1-12-23-18(15-9-21-27(2)19(15)24-12)25-13-3-5-14(6-4-13)29-17(30)8-7-16(26-29)28-11-20-10-22-28/h7-11,13-14H,3-6H2,1-2H3,(H,23,24,25)
InChIKeyWJTSCGOLERIUKV-UHFFFAOYSA-N
XLogP1.40
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937398
2-[4-[(2-methylquinolin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937330
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-[(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-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937273
2-[4-(cyclopropylmethylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937259
2-[4-(1,3-benzoxazol-2-ylamino)cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
CID 126937235
2-[4-[(2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one
CID 126936839
N-[4-[6-oxo-3-(1,2,4-triazol-1-yl)pyridazin-1-yl]cyclohexyl]-1H-indazole-3-carboxamide
CID 126937224
6-chloro-N-cyclopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82460053

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 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) is 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is Cc1nc(NC2CCC(n3nc(-n4cncn4)ccc3=O)CC2)c2cnn(C)c2n1.
What is the InChIKey of 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is WJTSCGOLERIUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N10O/c1-12-23-18(15-9-21-27(2)19(15)24-12)25-13-3-5-14(6-4-13)29-17(30)8-7-16(26-29)28-11-20-10-22-28/h7-11,13-14H,3-6H2,1-2H3,(H,23,24,25).
What are the key properties of 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 406.45 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126937272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).