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

C34H35FN8O3 — CID 86676931

IUPAC2-(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
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H35FN8O3/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/h6-8,11,14-20H,9-10,12-13H2,1-5H3,(H,37,39)
InChIKeyANPJFMFMAHUUSB-UHFFFAOYSA-N
MW622.71 g/mol
LogP4.74
Rot. Bonds6

About 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

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 (PubChem CID 86676931) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID86676931
Molecular FormulaC34H35FN8O3
Molecular Weight622.71 g/mol
Exact Mass622.28
IUPAC Name2-(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
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H35FN8O3/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/h6-8,11,14-20H,9-10,12-13H2,1-5H3,(H,37,39)
InChIKeyANPJFMFMAHUUSB-UHFFFAOYSA-N
XLogP4.74
TPSA127.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 86676931) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)nn(C)c3=O)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is ANPJFMFMAHUUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3/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/h6-8,11,14-20H,9-10,12-13H2,1-5H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 622.71 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86676931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).