N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

C29H29ClN6O5S — CID 90312567

About N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (PubChem CID 90312567) has the molecular formula C29H29ClN6O5S and a molecular weight of 609.11 g/mol. Its IUPAC name is N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.

Molecular Properties

• Compound Name: N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
• PubChem CID: 90312567
• Molecular Formula: C29H29ClN6O5S
• Molecular Weight: 609.11 g/mol
• Exact Mass: 608.16
• IUPAC Name: N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide
• SMILES: CCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12
• InChI: InChI=1S/C29H29ClN6O5S/c1-3-25(37)34-42(39,40)24-16-32-36-26(33-23-14-18(2)8-9-22(23)30)20(15-31-27(24)36)28(38)35-12-10-29(11-13-35)21-7-5-4-6-19(21)17-41-29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37)
• InChIKey: FJZQVWCJEJOGKS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.11
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?

The IUPAC name of N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide (CID 90312567) is N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide.

What is the SMILES notation for N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?

The canonical SMILES for N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is CCC(=O)NS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12.

What is the InChIKey of N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?

The InChIKey is FJZQVWCJEJOGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O5S/c1-3-25(37)34-42(39,40)24-16-32-36-26(33-23-14-18(2)8-9-22(23)30)20(15-31-27(24)36)28(38)35-12-10-29(11-13-35)21-7-5-4-6-19(21)17-41-29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37).

What are the key properties of N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide?

N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide has a molecular weight of 609.11 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide is sourced from PubChem (CID 90312567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).