2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

C20H23F2N7O2 — CID 137425978

IUPAC2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESNCCC1CCN(c2nc(Nc3ccc(OC(F)F)cc3)c3c(=O)[nH]ncc3n2)CC1
InChIInChI=1S/C20H23F2N7O2/c21-19(22)31-14-3-1-13(2-4-14)25-17-16-15(11-24-28-18(16)30)26-20(27-17)29-9-6-12(5-8-23)7-10-29/h1-4,11-12,19H,5-10,23H2,(H,28,30)(H,25,26,27)
InChIKeyXEZFVRJBVNXFSN-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.62
Rot. Bonds7

About 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one

2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 137425978) has the molecular formula C20H23F2N7O2 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
PubChem CID137425978
Molecular FormulaC20H23F2N7O2
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
SMILESNCCC1CCN(c2nc(Nc3ccc(OC(F)F)cc3)c3c(=O)[nH]ncc3n2)CC1
InChIInChI=1S/C20H23F2N7O2/c21-19(22)31-14-3-1-13(2-4-14)25-17-16-15(11-24-28-18(16)30)26-20(27-17)29-9-6-12(5-8-23)7-10-29/h1-4,11-12,19H,5-10,23H2,(H,28,30)(H,25,26,27)
InChIKeyXEZFVRJBVNXFSN-UHFFFAOYSA-N
XLogP2.62
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-methoxyphenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid, N-benzylamide
CID 10250508
N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 44511967
(R)-6-(3-(Aminomethyl)pyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89907855
(S)-6-(3-(Aminomethyl)pyrrolidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89908147
6-(4-carbamoylpiperidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198916
4-Methyl-2-(pyrrolidin-1-YL)-N-[4-(trifluoromethoxy)phenyl]pyrimidine-5-carboxamide
CID 16028214
N-(4-methoxyphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892432
N-(4-Imino-8-(4-methoxyphenylamino)pyrimido[5,4-d]pyrimidin-3(4H)-yl) isonicotinamide
CID 46838429
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134798893
US10183944, Example 183
CID 89416758
US10183944, Example 200
CID 89416774
US10183944, Example 199
CID 89416778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 137425978) is 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is NCCC1CCN(c2nc(Nc3ccc(OC(F)F)cc3)c3c(=O)[nH]ncc3n2)CC1.
What is the InChIKey of 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is XEZFVRJBVNXFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O2/c21-19(22)31-14-3-1-13(2-4-14)25-17-16-15(11-24-28-18(16)30)26-20(27-17)29-9-6-12(5-8-23)7-10-29/h1-4,11-12,19H,5-10,23H2,(H,28,30)(H,25,26,27).
What are the key properties of 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 431.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(difluoromethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 137425978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).