1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine

C20H29N9O — CID 69369705

IUPAC1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3CCN[C@@H](CC)C3)nc(Nc3ccncn3)c21
InChIInChI=1S/C20H29N9O/c1-4-15-12-28(9-8-22-15)20-25-17-14(3)27-29(10-11-30-5-2)18(17)19(26-20)24-16-6-7-21-13-23-16/h6-7,13,15,22H,4-5,8-12H2,1-3H3,(H,21,23,24,25,26)/t15-/m0/s1
InChIKeyDTRZBKHVRONNBJ-HNNXBMFYSA-N
MW411.51 g/mol
LogP1.89
Rot. Bonds8

About 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine

1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 69369705) has the molecular formula C20H29N9O and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID69369705
Molecular FormulaC20H29N9O
Molecular Weight411.51 g/mol
Exact Mass411.25
IUPAC Name1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3CCN[C@@H](CC)C3)nc(Nc3ccncn3)c21
InChIInChI=1S/C20H29N9O/c1-4-15-12-28(9-8-22-15)20-25-17-14(3)27-29(10-11-30-5-2)18(17)19(26-20)24-16-6-7-21-13-23-16/h6-7,13,15,22H,4-5,8-12H2,1-3H3,(H,21,23,24,25,26)/t15-/m0/s1
InChIKeyDTRZBKHVRONNBJ-HNNXBMFYSA-N
XLogP1.89
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 69369705) is 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(C)c2nc(N3CCN[C@@H](CC)C3)nc(Nc3ccncn3)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is DTRZBKHVRONNBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N9O/c1-4-15-12-28(9-8-22-15)20-25-17-14(3)27-29(10-11-30-5-2)18(17)19(26-20)24-16-6-7-21-13-23-16/h6-7,13,15,22H,4-5,8-12H2,1-3H3,(H,21,23,24,25,26)/t15-/m0/s1.
What are the key properties of 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine?
1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 411.51 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-pyrimidin-4-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 69369705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).