methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate

C28H29Cl2N7O3 — CID 171498379

About methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate (PubChem CID 171498379) has the molecular formula C28H29Cl2N7O3 and a molecular weight of 582.49 g/mol. Its IUPAC name is methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
• PubChem CID: 171498379
• Molecular Formula: C28H29Cl2N7O3
• Molecular Weight: 582.49 g/mol
• Exact Mass: 581.17
• IUPAC Name: methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(Cc2cc(Oc3cnc(NCc4ccn[nH]4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C28H29Cl2N7O3/c1-39-27(38)10-18-3-6-37(7-4-18)17-19-8-25(20-11-21(29)13-22(30)12-20)35-26(9-19)40-24-15-32-28(33-16-24)31-14-23-2-5-34-36-23/h2,5,8-9,11-13,15-16,18H,3-4,6-7,10,14,17H2,1H3,(H,34,36)(H,31,32,33)
• InChIKey: BTPFXDVVXHEOPJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate (CID 171498379) is methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(Cc2cc(Oc3cnc(NCc4ccn[nH]4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate?

The InChIKey is BTPFXDVVXHEOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7O3/c1-39-27(38)10-18-3-6-37(7-4-18)17-19-8-25(20-11-21(29)13-22(30)12-20)35-26(9-19)40-24-15-32-28(33-16-24)31-14-23-2-5-34-36-23/h2,5,8-9,11-13,15-16,18H,3-4,6-7,10,14,17H2,1H3,(H,34,36)(H,31,32,33).

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

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate has a molecular weight of 582.49 g/mol, XLogP of 5.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(1H-pyrazol-5-ylmethylamino)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 171498379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).