2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane

C34H41ClN8O5 — CID 157083935

About 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane

2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane (PubChem CID 157083935) has the molecular formula C34H41ClN8O5 and a molecular weight of 677.21 g/mol. Its IUPAC name is 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane.

Molecular Properties

• Compound Name: 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane
• PubChem CID: 157083935
• Molecular Formula: C34H41ClN8O5
• Molecular Weight: 677.21 g/mol
• Exact Mass: 676.29
• IUPAC Name: 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane
• SMILES: C.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(OCCO)c2ccc(-c3ccn[nH]3)cc2n1.OCCO
• InChI: InChI=1S/C17H17ClN4O.C14H14N4O2.C2H6O2.CH4/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;15-14-8-13(20-6-5-19)10-2-1-9(7-12(10)17-14)11-3-4-16-18-11;3-1-2-4;/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-4,7-8,19H,5-6H2,(H2,15,17)(H,16,18);3-4H,1-2H2;1H4
• InChIKey: ADWHDJQVIUOULQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 203.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	677.21
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane?

The IUPAC name of 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane (CID 157083935) is 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane.

What is the SMILES notation for 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane?

The canonical SMILES for 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane is C.Nc1cc(Cl)c2ccc(-c3ccnn3C3CCCCO3)cc2n1.Nc1cc(OCCO)c2ccc(-c3ccn[nH]3)cc2n1.OCCO.

What is the InChIKey of 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane?

The InChIKey is ADWHDJQVIUOULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O.C14H14N4O2.C2H6O2.CH4/c18-13-10-16(19)21-14-9-11(4-5-12(13)14)15-6-7-20-22(15)17-3-1-2-8-23-17;15-14-8-13(20-6-5-19)10-2-1-9(7-12(10)17-14)11-3-4-16-18-11;3-1-2-4;/h4-7,9-10,17H,1-3,8H2,(H2,19,21);1-4,7-8,19H,5-6H2,(H2,15,17)(H,16,18);3-4H,1-2H2;1H4.

What are the key properties of 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane?

2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane has a molecular weight of 677.21 g/mol, XLogP of 5.22, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]oxyethanol;4-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinolin-2-amine;ethane-1,2-diol;methane is sourced from PubChem (CID 157083935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).