2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C29H35Cl2N7O2 — CID 146241350

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241350) has the molecular formula C29H35Cl2N7O2 and a molecular weight of 584.55 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146241350
• Molecular Formula: C29H35Cl2N7O2
• Molecular Weight: 584.55 g/mol
• Exact Mass: 583.22
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CN1CCN(c2ncc(N(C)c3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C29H35Cl2N7O2/c1-35-7-9-38(10-8-35)29-32-17-25(18-33-29)36(2)27-12-21(19-37-5-3-20(4-6-37)13-28(39)40)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,3-10,13,19H2,1-2H3,(H,39,40)
• InChIKey: IOJDGVMUMJJVRT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241350) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1CCN(c2ncc(N(C)c3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.

What is the InChIKey of 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is IOJDGVMUMJJVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N7O2/c1-35-7-9-38(10-8-35)29-32-17-25(18-33-29)36(2)27-12-21(19-37-5-3-20(4-6-37)13-28(39)40)11-26(34-27)22-14-23(30)16-24(31)15-22/h11-12,14-18,20H,3-10,13,19H2,1-2H3,(H,39,40).

What are the key properties of 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 584.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[methyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).