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

C31H39Cl2N7O2 — CID 146241262

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-propan-2-ylamino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 146241262) has the molecular formula C31H39Cl2N7O2 and a molecular weight of 612.61 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-propan-2-ylamino]-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]-propan-2-ylamino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 146241262
• Molecular Formula: C31H39Cl2N7O2
• Molecular Weight: 612.61 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-propan-2-ylamino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CC(C)N(c1cnc(N2CCN(C)CC2)nc1)c1cc(CN2CCC(CC(=O)O)CC2)cc(-c2cc(Cl)cc(Cl)c2)n1
• InChI: InChI=1S/C31H39Cl2N7O2/c1-21(2)40(27-18-34-31(35-19-27)39-10-8-37(3)9-11-39)29-13-23(20-38-6-4-22(5-7-38)14-30(41)42)12-28(36-29)24-15-25(32)17-26(33)16-24/h12-13,15-19,21-22H,4-11,14,20H2,1-3H3,(H,41,42)
• InChIKey: KOUVZSVAYWEVGP-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.61
LogP ≤ 5	5.83
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-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-propan-2-ylamino]-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]-propan-2-ylamino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 146241262) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-propan-2-ylamino]-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]-propan-2-ylamino]-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]-propan-2-ylamino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is CC(C)N(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-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-propan-2-ylamino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is KOUVZSVAYWEVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N7O2/c1-21(2)40(27-18-34-31(35-19-27)39-10-8-37(3)9-11-39)29-13-23(20-38-6-4-22(5-7-38)14-30(41)42)12-28(36-29)24-15-25(32)17-26(33)16-24/h12-13,15-19,21-22H,4-11,14,20H2,1-3H3,(H,41,42).

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-propan-2-ylamino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 612.61 g/mol, XLogP of 5.83, 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-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-propan-2-ylamino]-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 146241262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).