2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine

C20H34N8O — CID 11014927

IUPAC2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine
SMILESCN(C)CCCNc1nc2nc3c(c(NCCN4CCOCC4)n2n1)CCCC3
InChIInChI=1S/C20H34N8O/c1-26(2)10-5-8-22-19-24-20-23-17-7-4-3-6-16(17)18(28(20)25-19)21-9-11-27-12-14-29-15-13-27/h21H,3-15H2,1-2H3,(H,22,25)
InChIKeyZRTFDVVWXVRFIJ-UHFFFAOYSA-N
MW402.55 g/mol
LogP1.11
Rot. Bonds9

About 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine

2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine (PubChem CID 11014927) has the molecular formula C20H34N8O and a molecular weight of 402.55 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine
PubChem CID11014927
Molecular FormulaC20H34N8O
Molecular Weight402.55 g/mol
Exact Mass402.29
IUPAC Name2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine
SMILESCN(C)CCCNc1nc2nc3c(c(NCCN4CCOCC4)n2n1)CCCC3
InChIInChI=1S/C20H34N8O/c1-26(2)10-5-8-22-19-24-20-23-17-7-4-3-6-16(17)18(28(20)25-19)21-9-11-27-12-14-29-15-13-27/h21H,3-15H2,1-2H3,(H,22,25)
InChIKeyZRTFDVVWXVRFIJ-UHFFFAOYSA-N
XLogP1.11
TPSA82.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine (CID 11014927) is 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine is CN(C)CCCNc1nc2nc3c(c(NCCN4CCOCC4)n2n1)CCCC3.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine?
The InChIKey is ZRTFDVVWXVRFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N8O/c1-26(2)10-5-8-22-19-24-20-23-17-7-4-3-6-16(17)18(28(20)25-19)21-9-11-27-12-14-29-15-13-27/h21H,3-15H2,1-2H3,(H,22,25).
What are the key properties of 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine?
2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine has a molecular weight of 402.55 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-9-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazoline-2,9-diamine is sourced from PubChem (CID 11014927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).