1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one

C30H40N6O — CID 90760431

IUPAC1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one
SMILESCc1cccc(CNc2nc(NCc3ccccc3)nc(NCC3CCC(C(=O)C(C)C)CC3)n2)c1C
InChIInChI=1S/C30H40N6O/c1-20(2)27(37)25-15-13-24(14-16-25)18-32-29-34-28(31-17-23-10-6-5-7-11-23)35-30(36-29)33-19-26-12-8-9-21(3)22(26)4/h5-12,20,24-25H,13-19H2,1-4H3,(H3,31,32,33,34,35,36)
InChIKeyWMLTWBXZALAERT-UHFFFAOYSA-N
MW500.69 g/mol
LogP6.16
Rot. Bonds11

About 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one

1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one (PubChem CID 90760431) has the molecular formula C30H40N6O and a molecular weight of 500.69 g/mol. Its IUPAC name is 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one
PubChem CID90760431
Molecular FormulaC30H40N6O
Molecular Weight500.69 g/mol
Exact Mass500.33
IUPAC Name1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one
SMILESCc1cccc(CNc2nc(NCc3ccccc3)nc(NCC3CCC(C(=O)C(C)C)CC3)n2)c1C
InChIInChI=1S/C30H40N6O/c1-20(2)27(37)25-15-13-24(14-16-25)18-32-29-34-28(31-17-23-10-6-5-7-11-23)35-30(36-29)33-19-26-12-8-9-21(3)22(26)4/h5-12,20,24-25H,13-19H2,1-4H3,(H3,31,32,33,34,35,36)
InChIKeyWMLTWBXZALAERT-UHFFFAOYSA-N
XLogP6.16
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.69
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one (CID 90760431) is 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one is Cc1cccc(CNc2nc(NCc3ccccc3)nc(NCC3CCC(C(=O)C(C)C)CC3)n2)c1C.
What is the InChIKey of 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one?
The InChIKey is WMLTWBXZALAERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O/c1-20(2)27(37)25-15-13-24(14-16-25)18-32-29-34-28(31-17-23-10-6-5-7-11-23)35-30(36-29)33-19-26-12-8-9-21(3)22(26)4/h5-12,20,24-25H,13-19H2,1-4H3,(H3,31,32,33,34,35,36).
What are the key properties of 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one?
1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one has a molecular weight of 500.69 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-(benzylamino)-6-[(2,3-dimethylphenyl)methylamino]-1,3,5-triazin-2-yl]amino]methyl]cyclohexyl]-2-methylpropan-1-one is sourced from PubChem (CID 90760431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).