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

C116H139Cl3F2N30O9 — CID 158564218

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

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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 158564218) has the molecular formula C116H139Cl3F2N30O9 and a molecular weight of 2241.94 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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: 158564218
• Molecular Formula: C116H139Cl3F2N30O9
• Molecular Weight: 2241.94 g/mol
• Exact Mass: 2239.04
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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
• SMILES: 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(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1.CN1CCN(Cc2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.O=Cc1ccc(Cl)nc1
• InChI: InChI=1S/C37H41FN8O4.C35H39FN8O3.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;1-35(2,3)24-15-23-19-38-44(34(47)32(23)27(36)16-24)30-8-6-7-25(26(30)21-45)28-17-29(33(46)42(5)40-28)39-31-10-9-22(18-37-31)20-43-13-11-41(4)12-14-43;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);6-10,15-19,45H,11-14,20-21H2,1-5H3,(H,37,39);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
• InChIKey: HRGRJHHTRXOVAS-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 409.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 24
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2241.94
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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 158564218) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1.CN1CCN(Cc2ccc(Nc3cc(Cl)nn(C)c3=O)nc2)CC1.O=Cc1ccc(Cl)nc1.

What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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 HRGRJHHTRXOVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN8O4.C35H39FN8O3.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;1-35(2,3)24-15-23-19-38-44(34(47)32(23)27(36)16-24)30-8-6-7-25(26(30)21-45)28-17-29(33(46)42(5)40-28)39-31-10-9-22(18-37-31)20-43-13-11-41(4)12-14-43;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);6-10,15-19,45H,11-14,20-21H2,1-5H3,(H,37,39);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 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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?

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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 2241.94 g/mol, XLogP of 13.25, 24 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;[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 158564218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).