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

C23H40N8O — CID 25117870

IUPACN-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCC(C(=O)NCC3CCCCC3)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H40N8O/c1-24-21-27-22(29-23(28-21)31-14-12-30(2)13-15-31)26-19-10-8-18(9-11-19)20(32)25-16-17-6-4-3-5-7-17/h17-19H,3-16H2,1-2H3,(H,25,32)(H2,24,26,27,28,29)
InChIKeyREFNMVSDHFXZMY-UHFFFAOYSA-N
MW444.63 g/mol
LogP2.33
Rot. Bonds7

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

N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 25117870) has the molecular formula C23H40N8O and a molecular weight of 444.63 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID25117870
Molecular FormulaC23H40N8O
Molecular Weight444.63 g/mol
Exact Mass444.33
IUPAC NameN-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC2CCC(C(=O)NCC3CCCCC3)CC2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C23H40N8O/c1-24-21-27-22(29-23(28-21)31-14-12-30(2)13-15-31)26-19-10-8-18(9-11-19)20(32)25-16-17-6-4-3-5-7-17/h17-19H,3-16H2,1-2H3,(H,25,32)(H2,24,26,27,28,29)
InChIKeyREFNMVSDHFXZMY-UHFFFAOYSA-N
XLogP2.33
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 25117870) is N-(cyclohexylmethyl)-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-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC2CCC(C(=O)NCC3CCCCC3)CC2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is REFNMVSDHFXZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N8O/c1-24-21-27-22(29-23(28-21)31-14-12-30(2)13-15-31)26-19-10-8-18(9-11-19)20(32)25-16-17-6-4-3-5-7-17/h17-19H,3-16H2,1-2H3,(H,25,32)(H2,24,26,27,28,29).
What are the key properties of N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 444.63 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-4-[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 25117870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).