ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate

C18H26N6O3 — CID 8548597

IUPACethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)c3cnn(C)c3n2)C1
InChIInChI=1S/C18H26N6O3/c1-3-27-17(25)13-5-4-6-24(12-13)18-20-15-14(11-19-22(15)2)16(21-18)23-7-9-26-10-8-23/h11,13H,3-10,12H2,1-2H3/t13-/m0/s1
InChIKeyVAFIUFWBOJLLDA-ZDUSSCGKSA-N
MW374.45 g/mol
LogP0.98
Rot. Bonds4

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

ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate (PubChem CID 8548597) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate
PubChem CID8548597
Molecular FormulaC18H26N6O3
Molecular Weight374.45 g/mol
Exact Mass374.21
IUPAC Nameethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)c3cnn(C)c3n2)C1
InChIInChI=1S/C18H26N6O3/c1-3-27-17(25)13-5-4-6-24(12-13)18-20-15-14(11-19-22(15)2)16(21-18)23-7-9-26-10-8-23/h11,13H,3-10,12H2,1-2H3/t13-/m0/s1
InChIKeyVAFIUFWBOJLLDA-ZDUSSCGKSA-N
XLogP0.98
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate (CID 8548597) is ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)c3cnn(C)c3n2)C1.
What is the InChIKey of ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate?
The InChIKey is VAFIUFWBOJLLDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-3-27-17(25)13-5-4-6-24(12-13)18-20-15-14(11-19-22(15)2)16(21-18)23-7-9-26-10-8-23/h11,13H,3-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate?
ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate has a molecular weight of 374.45 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate is sourced from PubChem (CID 8548597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).