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

C23H33FN8O — CID 25117867

IUPACN-[(2-fluorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCC(C(=O)NCc3ccccc3F)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H33FN8O/c1-25-21-28-22(30-23(29-21)32-13-11-31(2)12-14-32)27-18-9-7-16(8-10-18)20(33)26-15-17-5-3-4-6-19(17)24/h3-6,16,18H,7-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyNNVIOWQFJCHEQK-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.09
Rot. Bonds7

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

N-[(2-fluorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25117867) has the molecular formula C23H33FN8O and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25117867
Molecular FormulaC23H33FN8O
Molecular Weight456.57 g/mol
Exact Mass456.28
IUPAC NameN-[(2-fluorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCC(C(=O)NCc3ccccc3F)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H33FN8O/c1-25-21-28-22(30-23(29-21)32-13-11-31(2)12-14-32)27-18-9-7-16(8-10-18)20(33)26-15-17-5-3-4-6-19(17)24/h3-6,16,18H,7-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30)
InChIKeyNNVIOWQFJCHEQK-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]-4-[[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]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25117867) is N-[(2-fluorophenyl)methyl]-4-[[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]-4-[[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]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC2CCC(C(=O)NCc3ccccc3F)CC2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is NNVIOWQFJCHEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN8O/c1-25-21-28-22(30-23(29-21)32-13-11-31(2)12-14-32)27-18-9-7-16(8-10-18)20(33)26-15-17-5-3-4-6-19(17)24/h3-6,16,18H,7-15H2,1-2H3,(H,26,33)(H2,25,27,28,29,30).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(2-fluorophenyl)methyl]-4-[[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]-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25117867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).