2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

C33H35Cl2N7O3 — CID 171498414

About 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 171498414) has the molecular formula C33H35Cl2N7O3 and a molecular weight of 648.60 g/mol. Its IUPAC name is 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 171498414
• Molecular Formula: C33H35Cl2N7O3
• Molecular Weight: 648.60 g/mol
• Exact Mass: 647.22
• IUPAC Name: 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
• SMILES: O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5c(cnc5C5CCC5)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C33H35Cl2N7O3/c34-25-13-24(14-26(35)15-25)29-10-22(19-40-6-4-21(5-7-40)12-31(43)44)11-30(39-29)45-28-17-37-33(38-18-28)41-8-9-42-27(20-41)16-36-32(42)23-2-1-3-23/h10-11,13-18,21,23H,1-9,12,19-20H2,(H,43,44)
• InChIKey: MSPXATUUSXUJLE-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.60
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid (CID 171498414) is 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5c(cnc5C5CCC5)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is MSPXATUUSXUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N7O3/c34-25-13-24(14-26(35)15-25)29-10-22(19-40-6-4-21(5-7-40)12-31(43)44)11-30(39-29)45-28-17-37-33(38-18-28)41-8-9-42-27(20-41)16-36-32(42)23-2-1-3-23/h10-11,13-18,21,23H,1-9,12,19-20H2,(H,43,44).

What are the key properties of 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 648.60 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-[2-(3-cyclobutyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 171498414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).