6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one

C22H21N7O — CID 126936514

IUPAC6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one
SMILESO=c1ccc(-c2cccnc2)nn1C1CCC(Nc2ncnc3cnccc23)CC1
InChIInChI=1S/C22H21N7O/c30-21-8-7-19(15-2-1-10-23-12-15)28-29(21)17-5-3-16(4-6-17)27-22-18-9-11-24-13-20(18)25-14-26-22/h1-2,7-14,16-17H,3-6H2,(H,25,26,27)
InChIKeyACLFPGGXHMSYOE-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.24
Rot. Bonds4

About 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one

6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one (PubChem CID 126936514) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one.

Molecular Properties

Compound Name6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one
PubChem CID126936514
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one
SMILESO=c1ccc(-c2cccnc2)nn1C1CCC(Nc2ncnc3cnccc23)CC1
InChIInChI=1S/C22H21N7O/c30-21-8-7-19(15-2-1-10-23-12-15)28-29(21)17-5-3-16(4-6-17)27-22-18-9-11-24-13-20(18)25-14-26-22/h1-2,7-14,16-17H,3-6H2,(H,25,26,27)
InChIKeyACLFPGGXHMSYOE-UHFFFAOYSA-N
XLogP3.24
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-pyridin-3-yl-2-[4-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one
CID 126936442
6-pyridin-3-yl-2-[4-(pyridin-4-ylamino)cyclohexyl]pyridazin-3-one
CID 126936315
2-[4-[(2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one
CID 126936839
2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexyl]-6-pyridin-3-ylpyridazin-3-one
CID 126936318
6-pyridin-4-yl-2-[4-(quinolin-4-ylamino)cyclohexyl]pyridazin-3-one
CID 126936683
6-pyridin-3-yl-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]pyridazin-3-one
CID 126936312
2-[4-[(2-oxo-1H-pyrazin-3-yl)amino]cyclohexyl]-6-pyridin-4-ylpyridazin-3-one
CID 126936768
2-[4-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]cyclohexyl]-6-pyridin-3-ylpyridazin-3-one
CID 126936354
2-[4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]cyclohexyl]-6-pyridin-3-ylpyridazin-3-one
CID 126936493
N-[4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)cyclohexyl]quinoxaline-2-carboxamide
CID 126936220
2-[4-(1H-indol-3-ylmethylamino)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one
CID 126936379
N-[4-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)cyclohexyl]-1H-indole-3-carboxamide
CID 126936213

Frequently Asked Questions

What is the IUPAC name of 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one?
The IUPAC name of 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one (CID 126936514) is 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one.
What is the SMILES notation for 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one?
The canonical SMILES for 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one is O=c1ccc(-c2cccnc2)nn1C1CCC(Nc2ncnc3cnccc23)CC1.
What is the InChIKey of 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one?
The InChIKey is ACLFPGGXHMSYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c30-21-8-7-19(15-2-1-10-23-12-15)28-29(21)17-5-3-16(4-6-17)27-22-18-9-11-24-13-20(18)25-14-26-22/h1-2,7-14,16-17H,3-6H2,(H,25,26,27).
What are the key properties of 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one?
6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one has a molecular weight of 399.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-3-yl-2-[4-(pyrido[3,4-d]pyrimidin-4-ylamino)cyclohexyl]pyridazin-3-one is sourced from PubChem (CID 126936514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).