tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate

C27H31BrN6O2 — CID 90830613

About tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate

tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate (PubChem CID 90830613) has the molecular formula C27H31BrN6O2 and a molecular weight of 551.49 g/mol. Its IUPAC name is tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
• PubChem CID: 90830613
• Molecular Formula: C27H31BrN6O2
• Molecular Weight: 551.49 g/mol
• Exact Mass: 550.17
• IUPAC Name: tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
• SMILES: CC1C=Cc2ncc(-c3cnn4c(N)c(Br)c(C5=CCN(CC(=O)OC(C)(C)C)CC5)nc34)cc2C1
• InChI: InChI=1S/C27H31BrN6O2/c1-16-5-6-21-18(11-16)12-19(13-30-21)20-14-31-34-25(29)23(28)24(32-26(20)34)17-7-9-33(10-8-17)15-22(35)36-27(2,3)4/h5-7,12-14,16H,8-11,15,29H2,1-4H3
• InChIKey: MUOCNGMOIYLCHT-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.49
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate (CID 90830613) is tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate is CC1C=Cc2ncc(-c3cnn4c(N)c(Br)c(C5=CCN(CC(=O)OC(C)(C)C)CC5)nc34)cc2C1.

What is the InChIKey of tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?

The InChIKey is MUOCNGMOIYLCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN6O2/c1-16-5-6-21-18(11-16)12-19(13-30-21)20-14-31-34-25(29)23(28)24(32-26(20)34)17-7-9-33(10-8-17)15-22(35)36-27(2,3)4/h5-7,12-14,16H,8-11,15,29H2,1-4H3.

What are the key properties of tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate?

tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate has a molecular weight of 551.49 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[7-amino-6-bromo-3-(6-methyl-5,6-dihydroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate is sourced from PubChem (CID 90830613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).