methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C22H27N7O3 — CID 44605035

IUPACmethyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIInChI=1S/C22H27N7O3/c1-31-22(30)28-8-6-17(7-9-28)29-21-18(14-24-29)20(27-10-12-32-13-11-27)25-19(26-21)15-2-4-16(23)5-3-15/h2-5,14,17H,6-13,23H2,1H3
InChIKeyOFIHBQUKIUHAHV-UHFFFAOYSA-N
MW437.50 g/mol
LogP2.32
Rot. Bonds3

About methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44605035) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44605035
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Namemethyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1
InChIInChI=1S/C22H27N7O3/c1-31-22(30)28-8-6-17(7-9-28)29-21-18(14-24-29)20(27-10-12-32-13-11-27)25-19(26-21)15-2-4-16(23)5-3-15/h2-5,14,17H,6-13,23H2,1H3
InChIKeyOFIHBQUKIUHAHV-UHFFFAOYSA-N
XLogP2.32
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44605035) is methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CC1.
What is the InChIKey of methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is OFIHBQUKIUHAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-31-22(30)28-8-6-17(7-9-28)29-21-18(14-24-29)20(27-10-12-32-13-11-27)25-19(26-21)15-2-4-16(23)5-3-15/h2-5,14,17H,6-13,23H2,1H3.
What are the key properties of methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44605035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).