4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine

C21H23N7O — CID 91032419

IUPAC4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine
SMILES[H]/N=c1\ccccc(-c2nc(NCCc3ccncc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H23N7O/c22-18-4-2-1-3-17(15-18)19-25-20(24-10-7-16-5-8-23-9-6-16)27-21(26-19)28-11-13-29-14-12-28/h1-6,8-9,15,22H,7,10-14H2,(H,24,25,26,27)/b22-18+
InChIKeyRHSYTFBJGYXQGR-RELWKKBWSA-N
MW389.46 g/mol
LogP1.90
Rot. Bonds6

About 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine

4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine (PubChem CID 91032419) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine
PubChem CID91032419
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine
SMILES[H]/N=c1\ccccc(-c2nc(NCCc3ccncc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H23N7O/c22-18-4-2-1-3-17(15-18)19-25-20(24-10-7-16-5-8-23-9-6-16)27-21(26-19)28-11-13-29-14-12-28/h1-6,8-9,15,22H,7,10-14H2,(H,24,25,26,27)/b22-18+
InChIKeyRHSYTFBJGYXQGR-RELWKKBWSA-N
XLogP1.90
TPSA99.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine (CID 91032419) is 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine is [H]/N=c1\ccccc(-c2nc(NCCc3ccncc3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine?
The InChIKey is RHSYTFBJGYXQGR-RELWKKBWSA-N. The full InChI is InChI=1S/C21H23N7O/c22-18-4-2-1-3-17(15-18)19-25-20(24-10-7-16-5-8-23-9-6-16)27-21(26-19)28-11-13-29-14-12-28/h1-6,8-9,15,22H,7,10-14H2,(H,24,25,26,27)/b22-18+.
What are the key properties of 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine?
4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine has a molecular weight of 389.46 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iminocyclohepta-1,4,6-trien-1-yl)-6-morpholin-4-yl-N-(2-pyridin-4-ylethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 91032419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).