2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride

C28H34Cl4N6O3 — CID 171498392

About 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride (PubChem CID 171498392) has the molecular formula C28H34Cl4N6O3 and a molecular weight of 644.43 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride.

Molecular Properties

• Compound Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride
• PubChem CID: 171498392
• Molecular Formula: C28H34Cl4N6O3
• Molecular Weight: 644.43 g/mol
• Exact Mass: 642.14
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride
• SMILES: CN1CC[C@@H](Nc2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)C1.Cl.Cl
• InChI: InChI=1S/C28H32Cl2N6O3.2ClH/c1-35-5-4-23(17-35)33-28-31-14-24(15-32-28)39-26-9-19(16-36-6-2-18(3-7-36)10-27(37)38)8-25(34-26)20-11-21(29)13-22(30)12-20;;/h8-9,11-15,18,23H,2-7,10,16-17H2,1H3,(H,37,38)(H,31,32,33);2*1H/t23-;;/m1../s1
• InChIKey: QGXPYMBVKPPQAN-MQWQBNKOSA-N
• XLogP: 6.28
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.43
LogP ≤ 5	6.28
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-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride?

The IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride (CID 171498392) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride.

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

The canonical SMILES for 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride is CN1CC[C@@H](Nc2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)C1.Cl.Cl.

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

The InChIKey is QGXPYMBVKPPQAN-MQWQBNKOSA-N. The full InChI is InChI=1S/C28H32Cl2N6O3.2ClH/c1-35-5-4-23(17-35)33-28-31-14-24(15-32-28)39-26-9-19(16-36-6-2-18(3-7-36)10-27(37)38)8-25(34-26)20-11-21(29)13-22(30)12-20;;/h8-9,11-15,18,23H,2-7,10,16-17H2,1H3,(H,37,38)(H,31,32,33);2*1H/t23-;;/m1../s1.

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride has a molecular weight of 644.43 g/mol, XLogP of 6.28, 9 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-[[(3R)-1-methylpyrrolidin-3-yl]amino]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 171498392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).