6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide

C34H37FN8O4 — CID 56656199

IUPAC6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C34H37FN8O4/c1-34(2,3)22-14-21-18-38-43(33(47)30(21)25(35)15-22)28-9-7-8-23(24(28)19-44)26-16-27(32(46)42(6)40-26)39-29-11-10-20(17-37-29)31(45)36-12-13-41(4)5/h7-11,14-18,44H,12-13,19H2,1-6H3,(H,36,45)(H,37,39)
InChIKeyFUOBCZMLZDNIJD-UHFFFAOYSA-N
MW640.72 g/mol
LogP3.51
Rot. Bonds9

About 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide

6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide (PubChem CID 56656199) has the molecular formula C34H37FN8O4 and a molecular weight of 640.72 g/mol. Its IUPAC name is 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
PubChem CID56656199
Molecular FormulaC34H37FN8O4
Molecular Weight640.72 g/mol
Exact Mass640.29
IUPAC Name6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide
SMILESCN(C)CCNC(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1
InChIInChI=1S/C34H37FN8O4/c1-34(2,3)22-14-21-18-38-43(33(47)30(21)25(35)15-22)28-9-7-8-23(24(28)19-44)26-16-27(32(46)42(6)40-26)39-29-11-10-20(17-37-29)31(45)36-12-13-41(4)5/h7-11,14-18,44H,12-13,19H2,1-6H3,(H,36,45)(H,37,39)
InChIKeyFUOBCZMLZDNIJD-UHFFFAOYSA-N
XLogP3.51
TPSA147.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.72
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide with MolForge

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Related Compounds

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CID 46908026
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CID 56656450
(S)-8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one
CID 78318226
6-(Dimethylamino)-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-3,4-Dihydroisoquinolin-1(2h)-One
CID 44155252
6-(Dimethylamino)-8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(Morpholin-4-Ylcarbonyl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]isoquinolin-1(2h)-One
CID 46908418
2-{8-Fluoro-2-[2-(Hydroxymethyl)-3-(1-Methyl-5-{[5-(4-Methylpiperazin-1-Yl)pyridin-2-Yl]amino}-6-Oxo-1,6-Dihydropyridin-3-Yl)phenyl]-1-Oxo-1,2,3,4-Tetrahydroisoquinolin-6-Yl}-2-Methylpropanenitrile
CID 46908706
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CID 46909487
6-~{tert}-Butyl-8-Fluoranyl-2-[3-(Hydroxymethyl)-4-[1-Methyl-6-Oxidanylidene-5-(Pyrimidin-4-Ylamino)pyridin-3-Yl]pyridin-2-Yl]phthalazin-1-One
CID 86683933
(1s,2s)-N-(2'-(6-(tert-butyl)-8-fluoro-1-oxophthalazin-2(1H)-yl)-3'-(hydroxymethyl)-1-methyl-6-oxo-1
CID 90646107
6-tert-butyl-8-fluoro-2-(2-(hydroxymethyl)-3-(1-methyl-5-(5-(morpholine-4-carbonyl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridin-3-yl)phenyl)phthalazin-1(2H)-one
CID 46866598
8-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-hydroxy-4-methyl-2-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-4,5,6,7-tetrahydrobenzo[3,4]cyclohepta[1,2-b]pyridin-3-one
CID 78318278
6-Dimethylamino-2-(2-hydroxymethyl-3-{1-methyl-5-[5-(morpholine-4-carbonyl)-pyridin-2-ylamino]-6-oxo-1,6-dihydro-pyridin-3-yl}-phenyl)-2H-isoquinolin-1-one
CID 44182938

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide (CID 56656199) is 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide is CN(C)CCNC(=O)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)nn(C)c2=O)nc1.
What is the InChIKey of 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is FUOBCZMLZDNIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O4/c1-34(2,3)22-14-21-18-38-43(33(47)30(21)25(35)15-22)28-9-7-8-23(24(28)19-44)26-16-27(32(46)42(6)40-26)39-29-11-10-20(17-37-29)31(45)36-12-13-41(4)5/h7-11,14-18,44H,12-13,19H2,1-6H3,(H,36,45)(H,37,39).
What are the key properties of 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide?
6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 640.72 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 56656199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).