N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

C23H33FN8O — CID 25118575

IUPACN-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccccc3F)C2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H33FN8O/c1-25-21-28-22(30-23(29-21)32-12-10-31(2)11-13-32)27-18-8-5-7-16(14-18)20(33)26-15-17-6-3-4-9-19(17)24/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyUMHVVZKKIZHYRK-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.09
Rot. Bonds7

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

N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25118575) has the molecular formula C23H33FN8O and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25118575
Molecular FormulaC23H33FN8O
Molecular Weight456.57 g/mol
Exact Mass456.28
IUPAC NameN-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccccc3F)C2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H33FN8O/c1-25-21-28-22(30-23(29-21)32-12-10-31(2)11-13-32)27-18-8-5-7-16(14-18)20(33)26-15-17-6-3-4-9-19(17)24/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyUMHVVZKKIZHYRK-UHFFFAOYSA-N
XLogP2.09
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25118575) is N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC2CCCC(C(=O)NCc3ccccc3F)C2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is UMHVVZKKIZHYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN8O/c1-25-21-28-22(30-23(29-21)32-12-10-31(2)11-13-32)27-18-8-5-7-16(14-18)20(33)26-15-17-6-3-4-9-19(17)24/h3-4,6,9,16,18H,5,7-8,10-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30).
What are the key properties of N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25118575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).