1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

C26H28N6O4 — CID 58173316

IUPAC1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H28N6O4/c1-30-11-10-18(14-30)20-13-28-32-23(27)12-21(29-24(20)32)19-8-9-22(25(33)35-2)31(15-19)26(34)36-16-17-6-4-3-5-7-17/h3-7,10-14,19,22H,8-9,15-16,27H2,1-2H3
InChIKeyPCRYZVRXARHDJV-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.37
Rot. Bonds5

About 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 58173316) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
PubChem CID58173316
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H28N6O4/c1-30-11-10-18(14-30)20-13-28-32-23(27)12-21(29-24(20)32)19-8-9-22(25(33)35-2)31(15-19)26(34)36-16-17-6-4-3-5-7-17/h3-7,10-14,19,22H,8-9,15-16,27H2,1-2H3
InChIKeyPCRYZVRXARHDJV-UHFFFAOYSA-N
XLogP3.37
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
CID 58173376
benzyl 3-(7-amino-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 23539625
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-acetyl-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid
CID 58173358
3-(1-methylpyrazol-4-yl)-5-(3-phenylmethoxycyclohexyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71058463
methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 161126543
methyl 5-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
CID 58173554
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
CID 86727789
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 58173316) is 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is COC(=O)C1CCC(c2cc(N)n3ncc(-c4ccn(C)c4)c3n2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The InChIKey is PCRYZVRXARHDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-30-11-10-18(14-30)20-13-28-32-23(27)12-21(29-24(20)32)19-8-9-22(25(33)35-2)31(15-19)26(34)36-16-17-6-4-3-5-7-17/h3-7,10-14,19,22H,8-9,15-16,27H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 488.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 58173316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).