2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride

C32H35Cl4N7O3 — CID 171498662

About 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride

2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride (PubChem CID 171498662) has the molecular formula C32H35Cl4N7O3 and a molecular weight of 707.49 g/mol. Its IUPAC name is 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride.

Molecular Properties

• Compound Name: 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride
• PubChem CID: 171498662
• Molecular Formula: C32H35Cl4N7O3
• Molecular Weight: 707.49 g/mol
• Exact Mass: 705.16
• IUPAC Name: 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride
• SMILES: Cl.Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5c(cnc5C5CC5)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C32H33Cl2N7O3.2ClH/c33-24-12-23(13-25(34)14-24)28-9-21(18-39-5-3-20(4-6-39)11-30(42)43)10-29(38-28)44-27-16-36-32(37-17-27)40-7-8-41-26(19-40)15-35-31(41)22-1-2-22;;/h9-10,12-17,20,22H,1-8,11,18-19H2,(H,42,43);2*1H
• InChIKey: PBMLYUUAQSGYRF-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.49
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride?

The IUPAC name of 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride (CID 171498662) is 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride.

What is the SMILES notation for 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride?

The canonical SMILES for 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride is Cl.Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5c(cnc5C5CC5)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride?

The InChIKey is PBMLYUUAQSGYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2N7O3.2ClH/c33-24-12-23(13-25(34)14-24)28-9-21(18-39-5-3-20(4-6-39)11-30(42)43)10-29(38-28)44-27-16-36-32(37-17-27)40-7-8-41-26(19-40)15-35-31(41)22-1-2-22;;/h9-10,12-17,20,22H,1-8,11,18-19H2,(H,42,43);2*1H.

What are the key properties of 2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride?

2-[1-[[2-[2-(3-cyclopropyl-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;dihydrochloride has a molecular weight of 707.49 g/mol, XLogP of 7.26, 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-cyclopropyl-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;dihydrochloride is sourced from PubChem (CID 171498662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).