[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine

C81H100Cl3FN22O6 — CID 159012860

IUPAC[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CCN(Cc2ccc(Cl)nc2)CC1.CN1CCN(Cc2ccc(N)nc2)CC1.CN1CCN(Cc2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.O=Cc1ccc(Cl)nc1
InChIInChI=1S/C37H41FN8O4.C16H21ClN6O.C11H16ClN3.C11H18N4.C6H4ClNO/c1-23(47)50-22-28-27(8-7-9-32(28)46-36(49)34-25(20-40-46)16-26(17-29(34)38)37(2,3)4)30-18-31(35(48)44(6)42-30)41-33-11-10-24(19-39-33)21-45-14-12-43(5)13-15-45;1-21-5-7-23(8-6-21)11-12-3-4-15(18-10-12)19-13-9-14(17)20-22(2)16(13)24;2*1-14-4-6-15(7-5-14)9-10-2-3-11(12)13-8-10;7-6-2-1-5(4-9)3-8-6/h7-11,16-20H,12-15,21-22H2,1-6H3,(H,39,41);3-4,9-10H,5-8,11H2,1-2H3,(H,18,19);2-3,8H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3,(H2,12,13);1-4H
InChIKeyJSSFVURSLFKCKG-UHFFFAOYSA-N
MW1603.20 g/mol
LogP9.29
Rot. Bonds17

About [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine

[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine (PubChem CID 159012860) has the molecular formula C81H100Cl3FN22O6 and a molecular weight of 1603.20 g/mol. Its IUPAC name is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine
PubChem CID159012860
Molecular FormulaC81H100Cl3FN22O6
Molecular Weight1603.20 g/mol
Exact Mass1600.72
IUPAC Name[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine
SMILESCC(=O)OCc1c(-c2cc(Nc3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CCN(Cc2ccc(Cl)nc2)CC1.CN1CCN(Cc2ccc(N)nc2)CC1.CN1CCN(Cc2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.O=Cc1ccc(Cl)nc1
InChIInChI=1S/C37H41FN8O4.C16H21ClN6O.C11H16ClN3.C11H18N4.C6H4ClNO/c1-23(47)50-22-28-27(8-7-9-32(28)46-36(49)34-25(20-40-46)16-26(17-29(34)38)37(2,3)4)30-18-31(35(48)44(6)42-30)41-33-11-10-24(19-39-33)21-45-14-12-43(5)13-15-45;1-21-5-7-23(8-6-21)11-12-3-4-15(18-10-12)19-13-9-14(17)20-22(2)16(13)24;2*1-14-4-6-15(7-5-14)9-10-2-3-11(12)13-8-10;7-6-2-1-5(4-9)3-8-6/h7-11,16-20H,12-15,21-22H2,1-6H3,(H,39,41);3-4,9-10H,5-8,11H2,1-2H3,(H,18,19);2-3,8H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3,(H2,12,13);1-4H
InChIKeyJSSFVURSLFKCKG-UHFFFAOYSA-N
XLogP9.29
TPSA288.49 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds17
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001603.20
LogP ≤ 59.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine with MolForge

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Related Compounds

6-~{Tert}-butyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[(5-morpholin-4-ylcarbonylpyridin-2-yl)amino]-6-oxidanylidene-pyridazin-3-yl]phenyl]phthalazin-1-one
CID 56656450
6-tert-butyl-8-fluoro-2-[2-(hydroxy(114C)methyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one
CID 137631774
[2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[5-[[5-(ethylaminomethyl)-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-methyl-6-oxo-3-pyridinyl]phenyl]methyl acetate
CID 59473763
Acetic acid 2-(5-{tert-butoxycarbonyl-[5-(4-methyl-piperazin-1-ylmethyl)-pyridin-2-yl]-amino}-1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-6-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-benzyl ester
CID 59473775
Acetic acid 2-{5-[5-(1-amino-1-methyl-ethyl)-pyridin-2-ylamino]-1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl}-6-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-benzyl ester
CID 59473787
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(4-hydroxy-4-methylpiperidine-1-carbonyl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate
CID 66742526
[2-(6-Tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-(1-methylpyrrolidin-3-yl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate
CID 66742590
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(1-methyl-5-(5-(1-methylpiperidin-4-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate
CID 66742604
Acetic acid 2-(6-tert-butyl-8-fluoro-1-oxo-1H-phthalazin-2-yl)-6-{5-[5-(3-methoxy-azetidin-1-ylmethyl)-pyridin-2-ylamino]-1-methyl-6-oxo-1,6-dihydro-pyridazin-3-yl}-benzyl ester
CID 66742743
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(5-(5-(4-hydroxy-4-methylpiperidin-1-yl)pyridin-2-ylamino)-1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate
CID 66742797
Methyl 6-[[6-[2-(acetyloxymethyl)-3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]pyridine-3-carboxylate
CID 66742882
2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2(1H)-yl)-6-(1-methyl-5-(5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyridin-2-ylamino)-6-oxo-1,6-dihydropyridazin-3-yl)benzyl acetate
CID 66742884

Frequently Asked Questions

What is the IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine?
The IUPAC name of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine (CID 159012860) is [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine is CC(=O)OCc1c(-c2cc(Nc3ccc(CN4CCN(C)CC4)cn3)c(=O)n(C)n2)cccc1-n1ncc2cc(C(C)(C)C)cc(F)c2c1=O.CN1CCN(Cc2ccc(Cl)nc2)CC1.CN1CCN(Cc2ccc(N)nc2)CC1.CN1CCN(Cc2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.O=Cc1ccc(Cl)nc1.
What is the InChIKey of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine?
The InChIKey is JSSFVURSLFKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O4.C16H21ClN6O.C11H16ClN3.C11H18N4.C6H4ClNO/c1-23(47)50-22-28-27(8-7-9-32(28)46-36(49)34-25(20-40-46)16-26(17-29(34)38)37(2,3)4)30-18-31(35(48)44(6)42-30)41-33-11-10-24(19-39-33)21-45-14-12-43(5)13-15-45;1-21-5-7-23(8-6-21)11-12-3-4-15(18-10-12)19-13-9-14(17)20-22(2)16(13)24;2*1-14-4-6-15(7-5-14)9-10-2-3-11(12)13-8-10;7-6-2-1-5(4-9)3-8-6/h7-11,16-20H,12-15,21-22H2,1-6H3,(H,39,41);3-4,9-10H,5-8,11H2,1-2H3,(H,18,19);2-3,8H,4-7,9H2,1H3;2-3,8H,4-7,9H2,1H3,(H2,12,13);1-4H.
What are the key properties of [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine?
[2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine has a molecular weight of 1603.20 g/mol, XLogP of 9.29, 17 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-6-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]methyl acetate;6-chloro-2-methyl-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyridazin-3-one;6-chloropyridine-3-carbaldehyde;1-[(6-chloro-3-pyridinyl)methyl]-4-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 159012860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).