N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

C32H35N7O3 — CID 71721544

IUPACN-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(N)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38)
InChIKeyBRQYZNVVGDQNTM-UHFFFAOYSA-N
MW565.68 g/mol
LogP5.20
Rot. Bonds6

About N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide

N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (PubChem CID 71721544) has the molecular formula C32H35N7O3 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
PubChem CID71721544
Molecular FormulaC32H35N7O3
Molecular Weight565.68 g/mol
Exact Mass565.28
IUPAC NameN-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(N)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38)
InChIKeyBRQYZNVVGDQNTM-UHFFFAOYSA-N
XLogP5.20
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide (CID 71721544) is N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(N)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
The InChIKey is BRQYZNVVGDQNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O3/c1-20-25(6-5-7-26(20)35-28(40)21-8-12-23(13-9-21)32(2,3)4)27-36-30(33)38-31(37-27)34-24-14-10-22(11-15-24)29(41)39-16-18-42-19-17-39/h5-15H,16-19H2,1-4H3,(H,35,40)(H3,33,34,36,37,38).
What are the key properties of N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide?
N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide has a molecular weight of 565.68 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-6-[4-(morpholine-4-carbonyl)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 71721544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).