1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

C21H30N8O — CID 11718514

IUPAC1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C21H30N8O/c1-5-30-13-12-29-19-18(16(3)26-29)24-21(28-10-8-27(4)9-11-28)25-20(19)23-17-14-15(2)6-7-22-17/h6-7,14H,5,8-13H2,1-4H3,(H,22,23,24,25)
InChIKeyBQACRCDDFBIQAX-UHFFFAOYSA-N
MW410.53 g/mol
LogP2.37
Rot. Bonds7

About 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11718514) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID11718514
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C21H30N8O/c1-5-30-13-12-29-19-18(16(3)26-29)24-21(28-10-8-27(4)9-11-28)25-20(19)23-17-14-15(2)6-7-22-17/h6-7,14H,5,8-13H2,1-4H3,(H,22,23,24,25)
InChIKeyBQACRCDDFBIQAX-UHFFFAOYSA-N
XLogP2.37
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 11718514) is 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(C)c2nc(N3CCN(C)CC3)nc(Nc3cc(C)ccn3)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is BQACRCDDFBIQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-5-30-13-12-29-19-18(16(3)26-29)24-21(28-10-8-27(4)9-11-28)25-20(19)23-17-14-15(2)6-7-22-17/h6-7,14H,5,8-13H2,1-4H3,(H,22,23,24,25).
What are the key properties of 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 410.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-methyl-5-(4-methylpiperazin-1-yl)-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11718514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).