1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone

C63H68F2N21O4+ — CID 123374972

About 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone

1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone (PubChem CID 123374972) has the molecular formula C63H68F2N21O4+ and a molecular weight of 1221.38 g/mol. Its IUPAC name is 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone
• PubChem CID: 123374972
• Molecular Formula: C63H68F2N21O4+
• Molecular Weight: 1221.38 g/mol
• Exact Mass: 1220.57
• IUPAC Name: 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone
• SMILES: COc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCN(C)C(c5nc(Nc6cnn(CC(=O)N7CC(C)NC(C)C7)c6)nc(-c6ccc(OC)c(F)c6)c5C)C4)c3)[n+](Cn3cc(Nc4ncc(C)c(-c5ccc(-c6ccn[nH]6)cc5)n4)cn3)cc2C)cc1F
• InChI: InChI=1S/C63H67F2N21O4/c1-37-23-66-61(75-57(37)43-11-9-42(10-12-43)51-17-18-67-79-51)72-47-25-70-86(32-47)36-83-27-38(2)58(44-13-15-53(89-7)49(64)21-44)78-63(83)74-48-26-69-85(31-48)34-55(87)81-20-19-80(6)52(33-81)60-41(5)59(45-14-16-54(90-8)50(65)22-45)76-62(77-60)73-46-24-68-84(30-46)35-56(88)82-28-39(3)71-40(4)29-82/h9-18,21-27,30-32,39-40,52,71H,19-20,28-29,33-36H2,1-8H3,(H3,66,67,72,73,75,76,77,79)/p+1
• InChIKey: DSNNIAPVDCJGGN-UHFFFAOYSA-O
• XLogP: 7.61
• TPSA: 260.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.38
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone?

The IUPAC name of 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone (CID 123374972) is 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone is COc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCN(C)C(c5nc(Nc6cnn(CC(=O)N7CC(C)NC(C)C7)c6)nc(-c6ccc(OC)c(F)c6)c5C)C4)c3)[n+](Cn3cc(Nc4ncc(C)c(-c5ccc(-c6ccn[nH]6)cc5)n4)cn3)cc2C)cc1F.

What is the InChIKey of 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone?

The InChIKey is DSNNIAPVDCJGGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H67F2N21O4/c1-37-23-66-61(75-57(37)43-11-9-42(10-12-43)51-17-18-67-79-51)72-47-25-70-86(32-47)36-83-27-38(2)58(44-13-15-53(89-7)49(64)21-44)78-63(83)74-48-26-69-85(31-48)34-55(87)81-20-19-80(6)52(33-81)60-41(5)59(45-14-16-54(90-8)50(65)22-45)76-62(77-60)73-46-24-68-84(30-46)35-56(88)82-28-39(3)71-40(4)29-82/h9-18,21-27,30-32,39-40,52,71H,19-20,28-29,33-36H2,1-8H3,(H3,66,67,72,73,75,76,77,79)/p+1.

What are the key properties of 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone?

1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone has a molecular weight of 1221.38 g/mol, XLogP of 7.61, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone is sourced from PubChem (CID 123374972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).