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

C35H36FN7O5 — CID 56656268

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCC(O)CC3)cn2)c1=O
InChIInChI=1S/C35H36FN7O5/c1-35(2,3)22-14-21-18-38-43(34(48)31(21)26(36)15-22)29-7-5-6-24(25(29)19-44)27-16-28(33(47)41(4)40-27)39-30-9-8-20(17-37-30)32(46)42-12-10-23(45)11-13-42/h5-9,14-18,23,44-45H,10-13,19H2,1-4H3,(H,37,39)
InChIKeySAYRTWWKTPYSJW-UHFFFAOYSA-N
MW653.72 g/mol
LogP3.81
Rot. Bonds6

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (PubChem CID 56656268) has the molecular formula C35H36FN7O5 and a molecular weight of 653.72 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
PubChem CID56656268
Molecular FormulaC35H36FN7O5
Molecular Weight653.72 g/mol
Exact Mass653.28
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCC(O)CC3)cn2)c1=O
InChIInChI=1S/C35H36FN7O5/c1-35(2,3)22-14-21-18-38-43(34(48)31(21)26(36)15-22)29-7-5-6-24(25(29)19-44)27-16-28(33(47)41(4)40-27)39-30-9-8-20(17-37-30)32(46)42-12-10-23(45)11-13-42/h5-9,14-18,23,44-45H,10-13,19H2,1-4H3,(H,37,39)
InChIKeySAYRTWWKTPYSJW-UHFFFAOYSA-N
XLogP3.81
TPSA155.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.72
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one (CID 56656268) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C(=O)N3CCC(O)CC3)cn2)c1=O.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
The InChIKey is SAYRTWWKTPYSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN7O5/c1-35(2,3)22-14-21-18-38-43(34(48)31(21)26(36)15-22)29-7-5-6-24(25(29)19-44)27-16-28(33(47)41(4)40-27)39-30-9-8-20(17-37-30)32(46)42-12-10-23(45)11-13-42/h5-9,14-18,23,44-45H,10-13,19H2,1-4H3,(H,37,39).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one has a molecular weight of 653.72 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxypiperidine-1-carbonyl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 56656268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).