N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H32N8O4 — CID 135354447

IUPACN-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)N1CCC2(CC1)Cc1cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc1O2
InChIInChI=1S/C27H32N8O4/c1-18(36)33-7-3-27(4-8-33)15-19-13-21(31-26(38)20-16-30-35-6-2-5-29-25(20)35)22(14-23(19)39-27)34-11-9-32(10-12-34)17-24(28)37/h2,5-6,13-14,16H,3-4,7-12,15,17H2,1H3,(H2,28,37)(H,31,38)
InChIKeyZXPXKCZAJDDBFS-UHFFFAOYSA-N
MW532.61 g/mol
LogP0.90
Rot. Bonds5

About N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135354447) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135354447
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC NameN-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC(=O)N1CCC2(CC1)Cc1cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc1O2
InChIInChI=1S/C27H32N8O4/c1-18(36)33-7-3-27(4-8-33)15-19-13-21(31-26(38)20-16-30-35-6-2-5-29-25(20)35)22(14-23(19)39-27)34-11-9-32(10-12-34)17-24(28)37/h2,5-6,13-14,16H,3-4,7-12,15,17H2,1H3,(H2,28,37)(H,31,38)
InChIKeyZXPXKCZAJDDBFS-UHFFFAOYSA-N
XLogP0.90
TPSA138.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135354447) is N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)N1CCC2(CC1)Cc1cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc1O2.
What is the InChIKey of N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZXPXKCZAJDDBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-18(36)33-7-3-27(4-8-33)15-19-13-21(31-26(38)20-16-30-35-6-2-5-29-25(20)35)22(14-23(19)39-27)34-11-9-32(10-12-34)17-24(28)37/h2,5-6,13-14,16H,3-4,7-12,15,17H2,1H3,(H2,28,37)(H,31,38).
What are the key properties of N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 532.61 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1'-acetyl-6-[4-(2-amino-2-oxoethyl)piperazin-1-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135354447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).