2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane

C69H74ClF2IN16O6 — CID 157111308

IUPAC2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane
SMILESC.CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ncc2c1.CN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)nn(C)c3=O)nc2)CC1.CN1CCC(c2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H35FN8O3.C18H15FIN3O2.C16H20ClN5O.CH4/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20;1-18(2,3)11-6-10-8-22-23(17(25)15(10)13(19)7-11)16-12(9-24)14(20)4-5-21-16;1-21-7-5-11(6-8-21)12-3-4-15(18-10-12)19-13-9-14(17)20-22(2)16(13)23;/h6-8,11,14-20H,9-10,12-13H2,1-5H3,(H,37,39);4-9H,1-3H3;3-4,9-11H,5-8H2,1-2H3,(H,18,19);1H4
InChIKeyAGWPTTCBALBXAC-UHFFFAOYSA-N
MW1423.81 g/mol
LogP11.39
Rot. Bonds11

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane (PubChem CID 157111308) has the molecular formula C69H74ClF2IN16O6 and a molecular weight of 1423.81 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane.

Molecular Properties

Compound Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane
PubChem CID157111308
Molecular FormulaC69H74ClF2IN16O6
Molecular Weight1423.81 g/mol
Exact Mass1422.47
IUPAC Name2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane
SMILESC.CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ncc2c1.CN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)nn(C)c3=O)nc2)CC1.CN1CCC(c2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H35FN8O3.C18H15FIN3O2.C16H20ClN5O.CH4/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20;1-18(2,3)11-6-10-8-22-23(17(25)15(10)13(19)7-11)16-12(9-24)14(20)4-5-21-16;1-21-7-5-11(6-8-21)12-3-4-15(18-10-12)19-13-9-14(17)20-22(2)16(13)23;/h6-8,11,14-20H,9-10,12-13H2,1-5H3,(H,37,39);4-9H,1-3H3;3-4,9-11H,5-8H2,1-2H3,(H,18,19);1H4
InChIKeyAGWPTTCBALBXAC-UHFFFAOYSA-N
XLogP11.39
TPSA255.80 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.81
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane?
The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane (CID 157111308) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane.
What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane?
The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane is C.CC(C)(C)c1cc(F)c2c(=O)n(-c3nccc(I)c3C=O)ncc2c1.CN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)nn(C)c3=O)nc2)CC1.CN1CCC(c2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.
What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane?
The InChIKey is AGWPTTCBALBXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3.C18H15FIN3O2.C16H20ClN5O.CH4/c1-34(2,3)23-14-22-18-38-43(33(46)30(22)26(35)15-23)31-25(19-44)24(8-11-36-31)27-16-28(32(45)42(5)40-27)39-29-7-6-21(17-37-29)20-9-12-41(4)13-10-20;1-18(2,3)11-6-10-8-22-23(17(25)15(10)13(19)7-11)16-12(9-24)14(20)4-5-21-16;1-21-7-5-11(6-8-21)12-3-4-15(18-10-12)19-13-9-14(17)20-22(2)16(13)23;/h6-8,11,14-20H,9-10,12-13H2,1-5H3,(H,37,39);4-9H,1-3H3;3-4,9-11H,5-8H2,1-2H3,(H,18,19);1H4.
What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane?
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane has a molecular weight of 1423.81 g/mol, XLogP of 11.39, 11 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-iodopyridine-3-carbaldehyde;2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]pyridine-3-carbaldehyde;6-chloro-2-methyl-4-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyridazin-3-one;methane is sourced from PubChem (CID 157111308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).