4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one

C60H63F2N17O7 — CID 171630836

IUPAC4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCOCc1ccnc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)n1.Cc1cc(C)nc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)n1.Cn1nc(C(=O)N2CCN(c3cncc(C(F)F)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H19F2N5O2.C20H22N6O3.C20H22N6O2/c1-25-19(28)16-5-3-2-4-15(16)17(24-25)20(29)27-8-6-26(7-9-27)14-10-13(18(21)22)11-23-12-14;1-24-18(27)16-6-4-3-5-15(16)17(23-24)19(28)25-9-11-26(12-10-25)20-21-8-7-14(22-20)13-29-2;1-13-12-14(2)22-20(21-13)26-10-8-25(9-11-26)19(28)17-15-6-4-5-7-16(15)18(27)24(3)23-17/h2-5,10-12,18H,6-9H2,1H3;3-8H,9-13H2,1-2H3;4-7,12H,8-11H2,1-3H3
InChIKeyKPTHHLVTROGSMF-UHFFFAOYSA-N
MW1172.27 g/mol
LogP4.36
Rot. Bonds9

About 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one

4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one (PubChem CID 171630836) has the molecular formula C60H63F2N17O7 and a molecular weight of 1172.27 g/mol. Its IUPAC name is 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
PubChem CID171630836
Molecular FormulaC60H63F2N17O7
Molecular Weight1172.27 g/mol
Exact Mass1171.51
IUPAC Name4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
SMILESCOCc1ccnc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)n1.Cc1cc(C)nc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)n1.Cn1nc(C(=O)N2CCN(c3cncc(C(F)F)c3)CC2)c2ccccc2c1=O
InChIInChI=1S/C20H19F2N5O2.C20H22N6O3.C20H22N6O2/c1-25-19(28)16-5-3-2-4-15(16)17(24-25)20(29)27-8-6-26(7-9-27)14-10-13(18(21)22)11-23-12-14;1-24-18(27)16-6-4-3-5-15(16)17(23-24)19(28)25-9-11-26(12-10-25)20-21-8-7-14(22-20)13-29-2;1-13-12-14(2)22-20(21-13)26-10-8-25(9-11-26)19(28)17-15-6-4-5-7-16(15)18(27)24(3)23-17/h2-5,10-12,18H,6-9H2,1H3;3-8H,9-13H2,1-2H3;4-7,12H,8-11H2,1-3H3
InChIKeyKPTHHLVTROGSMF-UHFFFAOYSA-N
XLogP4.36
TPSA249.00 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one with MolForge

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Related Compounds

2-methyl-4-[4-(5-methyl-3-pyridinyl)piperazine-1-carbonyl]phthalazin-1-one
CID 171630479
2-methyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 9254342
5-[4-(3-methyl-4-oxophthalazine-1-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171631002
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2683196
4-[4-[3-(difluoromethoxy)-5-fluorophenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171630598
4-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171630603
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 78781351
4-[4-[3-fluoro-5-(trifluoromethoxy)phenyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 171631032
4-[4-(4-methyl-2-pyridinyl)piperazine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 139008351
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2118213
2-propan-2-yl-4-(4-pyrazin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 138999284
4-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 87029858

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one (CID 171630836) is 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one is COCc1ccnc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)n1.Cc1cc(C)nc(N2CCN(C(=O)c3nn(C)c(=O)c4ccccc34)CC2)n1.Cn1nc(C(=O)N2CCN(c3cncc(C(F)F)c3)CC2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one?
The InChIKey is KPTHHLVTROGSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2.C20H22N6O3.C20H22N6O2/c1-25-19(28)16-5-3-2-4-15(16)17(24-25)20(29)27-8-6-26(7-9-27)14-10-13(18(21)22)11-23-12-14;1-24-18(27)16-6-4-3-5-15(16)17(23-24)19(28)25-9-11-26(12-10-25)20-21-8-7-14(22-20)13-29-2;1-13-12-14(2)22-20(21-13)26-10-8-25(9-11-26)19(28)17-15-6-4-5-7-16(15)18(27)24(3)23-17/h2-5,10-12,18H,6-9H2,1H3;3-8H,9-13H2,1-2H3;4-7,12H,8-11H2,1-3H3.
What are the key properties of 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one?
4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one has a molecular weight of 1172.27 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(difluoromethyl)-3-pyridinyl]piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methylphthalazin-1-one;4-[4-[4-(methoxymethyl)pyrimidin-2-yl]piperazine-1-carbonyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 171630836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).