5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine

C23H34N8O — CID 69368744

IUPAC5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C(C)C)c2nc(N3C[C@@H](C)N[C@@H](C)C3)nc(Nc3ccccn3)c21
InChIInChI=1S/C23H34N8O/c1-6-32-12-11-31-21-20(19(29-31)15(2)3)27-23(30-13-16(4)25-17(5)14-30)28-22(21)26-18-9-7-8-10-24-18/h7-10,15-17,25H,6,11-14H2,1-5H3,(H,24,26,27,28)/t16-,17+
InChIKeyYAUUOWWEELJOSH-CALCHBBNSA-N
MW438.58 g/mol
LogP3.31
Rot. Bonds8

About 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine

5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69368744) has the molecular formula C23H34N8O and a molecular weight of 438.58 g/mol. Its IUPAC name is 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID69368744
Molecular FormulaC23H34N8O
Molecular Weight438.58 g/mol
Exact Mass438.29
IUPAC Name5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C(C)C)c2nc(N3C[C@@H](C)N[C@@H](C)C3)nc(Nc3ccccn3)c21
InChIInChI=1S/C23H34N8O/c1-6-32-12-11-31-21-20(19(29-31)15(2)3)27-23(30-13-16(4)25-17(5)14-30)28-22(21)26-18-9-7-8-10-24-18/h7-10,15-17,25H,6,11-14H2,1-5H3,(H,24,26,27,28)/t16-,17+
InChIKeyYAUUOWWEELJOSH-CALCHBBNSA-N
XLogP3.31
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 69368744) is 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(C(C)C)c2nc(N3C[C@@H](C)N[C@@H](C)C3)nc(Nc3ccccn3)c21.
What is the InChIKey of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YAUUOWWEELJOSH-CALCHBBNSA-N. The full InChI is InChI=1S/C23H34N8O/c1-6-32-12-11-31-21-20(19(29-31)15(2)3)27-23(30-13-16(4)25-17(5)14-30)28-22(21)26-18-9-7-8-10-24-18/h7-10,15-17,25H,6,11-14H2,1-5H3,(H,24,26,27,28)/t16-,17+.
What are the key properties of 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 438.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69368744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).