1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

C25H27N7O4 — CID 70216575

IUPAC1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27N7O4/c1-30-13-18(11-27-30)19-12-28-32-22(26)10-20(29-23(19)32)17-8-9-21(24(33)35-2)31(14-17)25(34)36-15-16-6-4-3-5-7-16/h3-7,10-13,17,21H,8-9,14-15,26H2,1-2H3
InChIKeyKZLPWXHPBPPFSD-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.77
Rot. Bonds5

About 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 70216575) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-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-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
PubChem CID70216575
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC Name1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCOC(=O)C1CCC(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27N7O4/c1-30-13-18(11-27-30)19-12-28-32-22(26)10-20(29-23(19)32)17-8-9-21(24(33)35-2)31(14-17)25(34)36-15-16-6-4-3-5-7-16/h3-7,10-13,17,21H,8-9,14-15,26H2,1-2H3
InChIKeyKZLPWXHPBPPFSD-UHFFFAOYSA-N
XLogP2.77
TPSA129.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-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-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 70216575) is 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-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-methylpyrazol-4-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-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is COC(=O)C1CCC(c2cc(N)n3ncc(-c4cnn(C)c4)c3n2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The InChIKey is KZLPWXHPBPPFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-30-13-18(11-27-30)19-12-28-32-22(26)10-20(29-23(19)32)17-8-9-21(24(33)35-2)31(14-17)25(34)36-15-16-6-4-3-5-7-16/h3-7,10-13,17,21H,8-9,14-15,26H2,1-2H3.
What are the key properties of 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 489.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 5-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 70216575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).