methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C23H26N8O4 — CID 70798593

IUPACmethyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc5oc(N)nc5c4)nc32)CC1
InChIInChI=1S/C23H26N8O4/c1-33-23(32)30-6-4-15(5-7-30)31-21-16(13-25-31)20(29-8-10-34-11-9-29)27-19(28-21)14-2-3-18-17(12-14)26-22(24)35-18/h2-3,12-13,15H,4-11H2,1H3,(H2,24,26)
InChIKeyLMIIHDYGRLQNPC-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.46
Rot. Bonds3

About methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 70798593) has the molecular formula C23H26N8O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID70798593
Molecular FormulaC23H26N8O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Namemethyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc5oc(N)nc5c4)nc32)CC1
InChIInChI=1S/C23H26N8O4/c1-33-23(32)30-6-4-15(5-7-30)31-21-16(13-25-31)20(29-8-10-34-11-9-29)27-19(28-21)14-2-3-18-17(12-14)26-22(24)35-18/h2-3,12-13,15H,4-11H2,1H3,(H2,24,26)
InChIKeyLMIIHDYGRLQNPC-UHFFFAOYSA-N
XLogP2.46
TPSA137.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 70798593) is methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc5oc(N)nc5c4)nc32)CC1.
What is the InChIKey of methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is LMIIHDYGRLQNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O4/c1-33-23(32)30-6-4-15(5-7-30)31-21-16(13-25-31)20(29-8-10-34-11-9-29)27-19(28-21)14-2-3-18-17(12-14)26-22(24)35-18/h2-3,12-13,15H,4-11H2,1H3,(H2,24,26).
What are the key properties of methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 478.51 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70798593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).