2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

C29H27ClN10O — CID 155003021

About 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 155003021) has the molecular formula C29H27ClN10O and a molecular weight of 567.06 g/mol. Its IUPAC name is 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 155003021
• Molecular Formula: C29H27ClN10O
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.21
• IUPAC Name: 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
• SMILES: Cn1ccc(-c2nc(N)c(Cc3cn(Cc4cccc(C(C)(C)O)n4)nn3)nc2-c2cc(Cl)c3ncccc3c2)n1
• InChI: InChI=1S/C29H27ClN10O/c1-29(2,41)24-8-4-7-19(33-24)15-40-16-20(36-38-40)14-23-28(31)35-27(22-9-11-39(3)37-22)26(34-23)18-12-17-6-5-10-32-25(17)21(30)13-18/h4-13,16,41H,14-15H2,1-3H3,(H2,31,35)
• InChIKey: TXHXIJDPUVGVMY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 146.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.06
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (CID 155003021) is 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is Cn1ccc(-c2nc(N)c(Cc3cn(Cc4cccc(C(C)(C)O)n4)nn3)nc2-c2cc(Cl)c3ncccc3c2)n1.

What is the InChIKey of 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?

The InChIKey is TXHXIJDPUVGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN10O/c1-29(2,41)24-8-4-7-19(33-24)15-40-16-20(36-38-40)14-23-28(31)35-27(22-9-11-39(3)37-22)26(34-23)18-12-17-6-5-10-32-25(17)21(30)13-18/h4-13,16,41H,14-15H2,1-3H3,(H2,31,35).

What are the key properties of 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?

2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 567.06 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]methyl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155003021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).