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

C30H37Cl2N7O2 — CID 146241091

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[ethyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241091) has the molecular formula C30H37Cl2N7O2 and a molecular weight of 598.58 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[ethyl-[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-[ethyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146241091
• Molecular Formula: C30H37Cl2N7O2
• Molecular Weight: 598.58 g/mol
• Exact Mass: 597.24
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[ethyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CCN(c1cnc(N2CCN(C)CC2)nc1)c1cc(CN2CCC(CC(=O)O)CC2)cc(-c2cc(Cl)cc(Cl)c2)n1
• InChI: InChI=1S/C30H37Cl2N7O2/c1-3-39(26-18-33-30(34-19-26)38-10-8-36(2)9-11-38)28-13-22(20-37-6-4-21(5-7-37)14-29(40)41)12-27(35-28)23-15-24(31)17-25(32)16-23/h12-13,15-19,21H,3-11,14,20H2,1-2H3,(H,40,41)
• InChIKey: MEXGBWBRSSAHCM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.44
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-[ethyl-[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-[ethyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241091) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[ethyl-[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-[ethyl-[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-[ethyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CCN(c1cnc(N2CCN(C)CC2)nc1)c1cc(CN2CCC(CC(=O)O)CC2)cc(-c2cc(Cl)cc(Cl)c2)n1.

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

The InChIKey is MEXGBWBRSSAHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N7O2/c1-3-39(26-18-33-30(34-19-26)38-10-8-36(2)9-11-38)28-13-22(20-37-6-4-21(5-7-37)14-29(40)41)12-27(35-28)23-15-24(31)17-25(32)16-23/h12-13,15-19,21H,3-11,14,20H2,1-2H3,(H,40,41).

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[ethyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 598.58 g/mol, XLogP of 5.44, 9 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-[ethyl-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).