(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone

C27H47N9O2 — CID 20526090

IUPAC(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone
SMILESCC1(C)CC(Nc2nc(/N=C/C(=O)N3CCOCC3)nc(NC3CC(C)(C)NC(C)(C)C3)n2)CC(C)(C)N1
InChIInChI=1S/C27H47N9O2/c1-24(2)13-18(14-25(3,4)34-24)29-22-31-21(28-17-20(37)36-9-11-38-12-10-36)32-23(33-22)30-19-15-26(5,6)35-27(7,8)16-19/h17-19,34-35H,9-16H2,1-8H3,(H2,29,30,31,32,33)/b28-17+
InChIKeyUCGPZGOLGSNFDB-OGLMXYFKSA-N
MW529.73 g/mol
LogP2.87
Rot. Bonds6

About (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone

(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone (PubChem CID 20526090) has the molecular formula C27H47N9O2 and a molecular weight of 529.73 g/mol. Its IUPAC name is (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone
PubChem CID20526090
Molecular FormulaC27H47N9O2
Molecular Weight529.73 g/mol
Exact Mass529.39
IUPAC Name(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone
SMILESCC1(C)CC(Nc2nc(/N=C/C(=O)N3CCOCC3)nc(NC3CC(C)(C)NC(C)(C)C3)n2)CC(C)(C)N1
InChIInChI=1S/C27H47N9O2/c1-24(2)13-18(14-25(3,4)34-24)29-22-31-21(28-17-20(37)36-9-11-38-12-10-36)32-23(33-22)30-19-15-26(5,6)35-27(7,8)16-19/h17-19,34-35H,9-16H2,1-8H3,(H2,29,30,31,32,33)/b28-17+
InChIKeyUCGPZGOLGSNFDB-OGLMXYFKSA-N
XLogP2.87
TPSA128.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.73
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone?
The IUPAC name of (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone (CID 20526090) is (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone.
What is the SMILES notation for (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone?
The canonical SMILES for (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone is CC1(C)CC(Nc2nc(/N=C/C(=O)N3CCOCC3)nc(NC3CC(C)(C)NC(C)(C)C3)n2)CC(C)(C)N1.
What is the InChIKey of (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone?
The InChIKey is UCGPZGOLGSNFDB-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H47N9O2/c1-24(2)13-18(14-25(3,4)34-24)29-22-31-21(28-17-20(37)36-9-11-38-12-10-36)32-23(33-22)30-19-15-26(5,6)35-27(7,8)16-19/h17-19,34-35H,9-16H2,1-8H3,(H2,29,30,31,32,33)/b28-17+.
What are the key properties of (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone?
(2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone has a molecular weight of 529.73 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4,6-bis[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,5-triazin-2-yl]imino]-1-morpholin-4-ylethanone is sourced from PubChem (CID 20526090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).