N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

C31H35N7O3 — CID 71731982

IUPACN-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1
InChIInChI=1S/C31H35N7O3/c1-31(2,3)21-9-7-20(8-10-21)28(40)34-26-6-4-5-24(25(26)19-39)27-35-29(32)37-30(36-27)33-22-11-13-23(14-12-22)38-15-17-41-18-16-38/h4-14,39H,15-19H2,1-3H3,(H,34,40)(H3,32,33,35,36,37)
InChIKeyGPRAKYUDBHGNRD-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.74
Rot. Bonds7

About N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide

N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (PubChem CID 71731982) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
PubChem CID71731982
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC NameN-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1
InChIInChI=1S/C31H35N7O3/c1-31(2,3)21-9-7-20(8-10-21)28(40)34-26-6-4-5-24(25(26)19-39)27-35-29(32)37-30(36-27)33-22-11-13-23(14-12-22)38-15-17-41-18-16-38/h4-14,39H,15-19H2,1-3H3,(H,34,40)(H3,32,33,35,36,37)
InChIKeyGPRAKYUDBHGNRD-UHFFFAOYSA-N
XLogP4.74
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide (CID 71731982) is N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)cc1.
What is the InChIKey of N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
The InChIKey is GPRAKYUDBHGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-31(2,3)21-9-7-20(8-10-21)28(40)34-26-6-4-5-24(25(26)19-39)27-35-29(32)37-30(36-27)33-22-11-13-23(14-12-22)38-15-17-41-18-16-38/h4-14,39H,15-19H2,1-3H3,(H,34,40)(H3,32,33,35,36,37).
What are the key properties of N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide?
N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide has a molecular weight of 553.67 g/mol, XLogP of 4.74, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-(hydroxymethyl)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 71731982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).