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

C21H23N7O — CID 90656759

IUPAC4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine
SMILESCN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIInChI=1S/C21H23N7O/c1-28(2)8-3-9-29-20-13-23-12-19(26-20)14-4-5-17-15(10-14)16(11-25-17)18-6-7-24-21(22)27-18/h4-7,10-13,25H,3,8-9H2,1-2H3,(H2,22,24,27)
InChIKeyFCQWHYNQCKOSRV-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.99
Rot. Bonds7

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

4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine (PubChem CID 90656759) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine
PubChem CID90656759
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine
SMILESCN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1
InChIInChI=1S/C21H23N7O/c1-28(2)8-3-9-29-20-13-23-12-19(26-20)14-4-5-17-15(10-14)16(11-25-17)18-6-7-24-21(22)27-18/h4-7,10-13,25H,3,8-9H2,1-2H3,(H2,22,24,27)
InChIKeyFCQWHYNQCKOSRV-UHFFFAOYSA-N
XLogP2.99
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.99
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-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine (CID 90656759) is 4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine is CN(C)CCCOc1cncc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)n1.
What is the InChIKey of 4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine?
The InChIKey is FCQWHYNQCKOSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-28(2)8-3-9-29-20-13-23-12-19(26-20)14-4-5-17-15(10-14)16(11-25-17)18-6-7-24-21(22)27-18/h4-7,10-13,25H,3,8-9H2,1-2H3,(H2,22,24,27).
What are the key properties of 4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine?
4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine has a molecular weight of 389.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[3-(dimethylamino)propoxy]pyrazin-2-yl]-1H-indol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 90656759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).