2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride

C27H29Cl4N7O3 — CID 171498899

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride (PubChem CID 171498899) has the molecular formula C27H29Cl4N7O3 and a molecular weight of 641.39 g/mol. Its IUPAC name is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-imidazol-2-ylmethylamino)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-(1H-imidazol-2-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride
• PubChem CID: 171498899
• Molecular Formula: C27H29Cl4N7O3
• Molecular Weight: 641.39 g/mol
• Exact Mass: 639.11
• IUPAC Name: 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride
• SMILES: Cl.Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(NCc4ncc[nH]4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C27H27Cl2N7O3.2ClH/c28-20-10-19(11-21(29)12-20)23-7-18(16-36-5-1-17(2-6-36)9-26(37)38)8-25(35-23)39-22-13-32-27(33-14-22)34-15-24-30-3-4-31-24;;/h3-4,7-8,10-14,17H,1-2,5-6,9,15-16H2,(H,30,31)(H,37,38)(H,32,33,34);2*1H
• InChIKey: ANDSSQHCOYZZPD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 129.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.39
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-imidazol-2-ylmethylamino)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-(1H-imidazol-2-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride (CID 171498899) is 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-imidazol-2-ylmethylamino)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-(1H-imidazol-2-ylmethylamino)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-(1H-imidazol-2-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride is Cl.Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(NCc4ncc[nH]4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is ANDSSQHCOYZZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N7O3.2ClH/c28-20-10-19(11-21(29)12-20)23-7-18(16-36-5-1-17(2-6-36)9-26(37)38)8-25(35-23)39-22-13-32-27(33-14-22)34-15-24-30-3-4-31-24;;/h3-4,7-8,10-14,17H,1-2,5-6,9,15-16H2,(H,30,31)(H,37,38)(H,32,33,34);2*1H.

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

2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-imidazol-2-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride has a molecular weight of 641.39 g/mol, XLogP of 6.50, 10 rotatable bonds, 3 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-(1H-imidazol-2-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 171498899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).