6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid

C27H27N5O2 — CID 91170541

About 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid

6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid (PubChem CID 91170541) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid
• PubChem CID: 91170541
• Molecular Formula: C27H27N5O2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.22
• IUPAC Name: 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid
• SMILES: Cc1c(C2CCC3(CC2)CC3C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C27H27N5O2/c1-16-23(18-9-11-27(12-10-18)13-21(27)26(33)34)31-25-20(15-30-32(25)24(16)28)19-7-8-22(29-14-19)17-5-3-2-4-6-17/h2-8,14-15,18,21H,9-13,28H2,1H3,(H,33,34)
• InChIKey: YBIZGHLOUSGSKC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 106.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid?

The IUPAC name of 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid (CID 91170541) is 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid.

What is the SMILES notation for 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid?

The canonical SMILES for 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid is Cc1c(C2CCC3(CC2)CC3C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid?

The InChIKey is YBIZGHLOUSGSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-16-23(18-9-11-27(12-10-18)13-21(27)26(33)34)31-25-20(15-30-32(25)24(16)28)19-7-8-22(29-14-19)17-5-3-2-4-6-17/h2-8,14-15,18,21H,9-13,28H2,1H3,(H,33,34).

What are the key properties of 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid?

6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid has a molecular weight of 453.55 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-amino-6-methyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 91170541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).