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;dihydrochloride

C33H37Cl4N7O3 — CID 171499045

IUPAC2-[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;dihydrochloride
SMILESCl.Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5c(cnc5C5CCC5)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C33H35Cl2N7O3.2ClH/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);2*1H
InChIKeyMCSLJBGUJNDQHI-UHFFFAOYSA-N
MW721.52 g/mol
LogP7.65
Rot. Bonds9

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;dihydrochloride

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;dihydrochloride (PubChem CID 171499045) has the molecular formula C33H37Cl4N7O3 and a molecular weight of 721.52 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;dihydrochloride.

Molecular Properties

Compound Name2-[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;dihydrochloride
PubChem CID171499045
Molecular FormulaC33H37Cl4N7O3
Molecular Weight721.52 g/mol
Exact Mass719.17
IUPAC Name2-[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;dihydrochloride
SMILESCl.Cl.O=C(O)CC1CCN(Cc2cc(Oc3cnc(N4CCn5c(cnc5C5CCC5)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C33H35Cl2N7O3.2ClH/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);2*1H
InChIKeyMCSLJBGUJNDQHI-UHFFFAOYSA-N
XLogP7.65
TPSA109.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.52
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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;dihydrochloride with MolForge

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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;dihydrochloride?
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;dihydrochloride (CID 171499045) 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;dihydrochloride.
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;dihydrochloride?
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;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is MCSLJBGUJNDQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N7O3.2ClH/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);2*1H.
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;dihydrochloride?
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;dihydrochloride has a molecular weight of 721.52 g/mol, XLogP of 7.65, 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;dihydrochloride is sourced from PubChem (CID 171499045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).