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

C28H33Cl2N7O2 — CID 146241482

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241482) has the molecular formula C28H33Cl2N7O2 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[[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-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146241482
• Molecular Formula: C28H33Cl2N7O2
• Molecular Weight: 570.53 g/mol
• Exact Mass: 569.21
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CN1CCN(c2ncc(Nc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
• InChI: InChI=1S/C28H33Cl2N7O2/c1-35-6-8-37(9-7-35)28-31-16-24(17-32-28)33-26-11-20(18-36-4-2-19(3-5-36)12-27(38)39)10-25(34-26)21-13-22(29)15-23(30)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,33,34)(H,38,39)
• InChIKey: HXLIPKCQIMNKQD-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[[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-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241482) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[[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-[[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-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CN1CCN(c2ncc(Nc3cc(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-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is HXLIPKCQIMNKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N7O2/c1-35-6-8-37(9-7-35)28-31-16-24(17-32-28)33-26-11-20(18-36-4-2-19(3-5-36)12-27(38)39)10-25(34-26)21-13-22(29)15-23(30)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,33,34)(H,38,39).

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 570.53 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]amino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).