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

C23H32F2N8O — CID 25118224

IUPACN-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccc(F)c(F)c3)C2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H32F2N8O/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-17-5-3-4-16(13-17)20(34)27-14-15-6-7-18(24)19(25)12-15/h6-7,12,16-17H,3-5,8-11,13-14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31)
InChIKeyLAILTQGOMNGJGP-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.23
Rot. Bonds7

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

N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25118224) has the molecular formula C23H32F2N8O and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25118224
Molecular FormulaC23H32F2N8O
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCCC(C(=O)NCc3ccc(F)c(F)c3)C2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H32F2N8O/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-17-5-3-4-16(13-17)20(34)27-14-15-6-7-18(24)19(25)12-15/h6-7,12,16-17H,3-5,8-11,13-14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31)
InChIKeyLAILTQGOMNGJGP-UHFFFAOYSA-N
XLogP2.23
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25118224) is N-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC2CCCC(C(=O)NCc3ccc(F)c(F)c3)C2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is LAILTQGOMNGJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N8O/c1-26-21-29-22(31-23(30-21)33-10-8-32(2)9-11-33)28-17-5-3-4-16(13-17)20(34)27-14-15-6-7-18(24)19(25)12-15/h6-7,12,16-17H,3-5,8-11,13-14H2,1-2H3,(H,27,34)(H2,26,28,29,30,31).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25118224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).