4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine

C23H27N7O — CID 90656760

IUPAC4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine
SMILESCCN(CC)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIInChI=1S/C23H27N7O/c1-3-30(4-2)10-5-11-31-22-15-25-14-21(28-22)16-6-7-19-17(12-16)18(13-27-19)20-8-9-26-23(24)29-20/h6-9,12-15,27H,3-5,10-11H2,1-2H3,(H2,24,26,29)
InChIKeyVXHZPRIZADWWCX-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.77
Rot. Bonds9

About 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine

4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine (PubChem CID 90656760) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine
PubChem CID90656760
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine
SMILESCCN(CC)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIInChI=1S/C23H27N7O/c1-3-30(4-2)10-5-11-31-22-15-25-14-21(28-22)16-6-7-19-17(12-16)18(13-27-19)20-8-9-26-23(24)29-20/h6-9,12-15,27H,3-5,10-11H2,1-2H3,(H2,24,26,29)
InChIKeyVXHZPRIZADWWCX-UHFFFAOYSA-N
XLogP3.77
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine (CID 90656760) is 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine is CCN(CC)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1.
What is the InChIKey of 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine?
The InChIKey is VXHZPRIZADWWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-3-30(4-2)10-5-11-31-22-15-25-14-21(28-22)16-6-7-19-17(12-16)18(13-27-19)20-8-9-26-23(24)29-20/h6-9,12-15,27H,3-5,10-11H2,1-2H3,(H2,24,26,29).
What are the key properties of 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine?
4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine has a molecular weight of 417.52 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[3-(diethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 90656760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).