ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C26H34N8O4 — CID 45482935

IUPACethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIInChI=1S/C26H34N8O4/c1-3-27-25(35)29-19-7-5-18(6-8-19)22-30-23(32-13-15-37-16-14-32)21-17-28-34(24(21)31-22)20-9-11-33(12-10-20)26(36)38-4-2/h5-8,17,20H,3-4,9-16H2,1-2H3,(H2,27,29,35)
InChIKeyNGJVDJJMXFCUOB-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.26
Rot. Bonds6

About ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 45482935) has the molecular formula C26H34N8O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID45482935
Molecular FormulaC26H34N8O4
Molecular Weight522.61 g/mol
Exact Mass522.27
IUPAC Nameethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIInChI=1S/C26H34N8O4/c1-3-27-25(35)29-19-7-5-18(6-8-19)22-30-23(32-13-15-37-16-14-32)21-17-28-34(24(21)31-22)20-9-11-33(12-10-20)26(36)38-4-2/h5-8,17,20H,3-4,9-16H2,1-2H3,(H2,27,29,35)
InChIKeyNGJVDJJMXFCUOB-UHFFFAOYSA-N
XLogP3.26
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 45482935) is ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1.
What is the InChIKey of ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is NGJVDJJMXFCUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O4/c1-3-27-25(35)29-19-7-5-18(6-8-19)22-30-23(32-13-15-37-16-14-32)21-17-28-34(24(21)31-22)20-9-11-33(12-10-20)26(36)38-4-2/h5-8,17,20H,3-4,9-16H2,1-2H3,(H2,27,29,35).
What are the key properties of ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 522.61 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45482935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).