4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide

C27H35N7O — CID 67331320

IUPAC4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCNc1nc(NCC(C)c2ccccc2)nc(NC2CCC(C(=O)Nc3ccccc3C)CC2)n1
InChIInChI=1S/C27H35N7O/c1-18-9-7-8-12-23(18)31-24(35)21-13-15-22(16-14-21)30-27-33-25(28-3)32-26(34-27)29-17-19(2)20-10-5-4-6-11-20/h4-12,19,21-22H,13-17H2,1-3H3,(H,31,35)(H3,28,29,30,32,33,34)
InChIKeyOVAYLUBELFSUHI-UHFFFAOYSA-N
MW473.63 g/mol
LogP5.05
Rot. Bonds9

About 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide

4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 67331320) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
PubChem CID67331320
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCNc1nc(NCC(C)c2ccccc2)nc(NC2CCC(C(=O)Nc3ccccc3C)CC2)n1
InChIInChI=1S/C27H35N7O/c1-18-9-7-8-12-23(18)31-24(35)21-13-15-22(16-14-21)30-27-33-25(28-3)32-26(34-27)29-17-19(2)20-10-5-4-6-11-20/h4-12,19,21-22H,13-17H2,1-3H3,(H,31,35)(H3,28,29,30,32,33,34)
InChIKeyOVAYLUBELFSUHI-UHFFFAOYSA-N
XLogP5.05
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide (CID 67331320) is 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide is CNc1nc(NCC(C)c2ccccc2)nc(NC2CCC(C(=O)Nc3ccccc3C)CC2)n1.
What is the InChIKey of 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is OVAYLUBELFSUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O/c1-18-9-7-8-12-23(18)31-24(35)21-13-15-22(16-14-21)30-27-33-25(28-3)32-26(34-27)29-17-19(2)20-10-5-4-6-11-20/h4-12,19,21-22H,13-17H2,1-3H3,(H,31,35)(H3,28,29,30,32,33,34).
What are the key properties of 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide?
4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 473.63 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]amino]-N-(2-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 67331320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).