6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one

C34H37FN8O3 — CID 71257642

IUPAC6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H37FN8O3/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/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39)
InChIKeyYPYHTXOIYCWSMJ-UHFFFAOYSA-N
MW624.72 g/mol
LogP4.42
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one (PubChem CID 71257642) has the molecular formula C34H37FN8O3 and a molecular weight of 624.72 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
PubChem CID71257642
Molecular FormulaC34H37FN8O3
Molecular Weight624.72 g/mol
Exact Mass624.30
IUPAC Name6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one
SMILESCN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C34H37FN8O3/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/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39)
InChIKeyYPYHTXOIYCWSMJ-UHFFFAOYSA-N
XLogP4.42
TPSA131.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one (CID 71257642) is 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one is CN1CCC(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one?
The InChIKey is YPYHTXOIYCWSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O3/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/h6-8,11,14-18,20,44H,9-10,12-13,19H2,1-5H3,(H,37,39).
What are the key properties of 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one has a molecular weight of 624.72 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]phthalazin-1-one is sourced from PubChem (CID 71257642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).