7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C27H25N5O4 — CID 67540087

IUPAC7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12
InChIInChI=1S/C27H25N5O4/c33-25(31-12-10-27(11-13-31)22-9-5-4-8-19(22)17-36-27)20-15-29-24-21(26(34)35)16-30-32(24)23(20)28-14-18-6-2-1-3-7-18/h1-9,15-16,28H,10-14,17H2,(H,34,35)
InChIKeyMFXPSWZXOOVNLV-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.70
Rot. Bonds5

About 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 67540087) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID67540087
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12
InChIInChI=1S/C27H25N5O4/c33-25(31-12-10-27(11-13-31)22-9-5-4-8-19(22)17-36-27)20-15-29-24-21(26(34)35)16-30-32(24)23(20)28-14-18-6-2-1-3-7-18/h1-9,15-16,28H,10-14,17H2,(H,34,35)
InChIKeyMFXPSWZXOOVNLV-UHFFFAOYSA-N
XLogP3.70
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-(benzylamino)-6-(spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67541071
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
1-[7-(4-chloro-2-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonyl-3-ethylurea
CID 90312416
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 67539977
[7-(benzylamino)-3-bromopyrazolo[1,5-a]pyrimidin-6-yl]-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 67541404
7-(benzylamino)-6-[4-(2-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67540592
7-(benzylamino)-6-[4-(3-methylphenyl)piperidine-1-carbonyl]-N-methylsulfonylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67541337
N-[2-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]phenyl]methanesulfonamide
CID 67539991
N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide
CID 90312779
N-[7-(benzylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclopropanecarboxamide
CID 90312638
1,3-benzodioxol-4-yl(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methanone
CID 24959191
(2,2-difluoro-1,3-benzodioxol-4-yl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 24958837

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 67540087) is 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c(NCc3ccccc3)c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc12.
What is the InChIKey of 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is MFXPSWZXOOVNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c33-25(31-12-10-27(11-13-31)22-9-5-4-8-19(22)17-36-27)20-15-29-24-21(26(34)35)16-30-32(24)23(20)28-14-18-6-2-1-3-7-18/h1-9,15-16,28H,10-14,17H2,(H,34,35).
What are the key properties of 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 483.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 67540087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).