N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide

C27H35N7O — CID 59242510

IUPACN-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3)CC2)n1
InChIInChI=1S/C27H35N7O/c1-19(21-11-7-4-8-12-21)17-30-26-32-25(28-2)33-27(34-26)31-23-15-13-22(14-16-23)24(35)29-18-20-9-5-3-6-10-20/h3-12,19,22-23H,13-18H2,1-2H3,(H,29,35)(H3,28,30,31,32,33,34)/t19-,22?,23?/m0/s1
InChIKeyRPXDSGUNFNBTML-BVVFMGSASA-N
MW473.63 g/mol
LogP4.42
Rot. Bonds10

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

N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 59242510) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID59242510
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC NameN-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3)CC2)n1
InChIInChI=1S/C27H35N7O/c1-19(21-11-7-4-8-12-21)17-30-26-32-25(28-2)33-27(34-26)31-23-15-13-22(14-16-23)24(35)29-18-20-9-5-3-6-10-20/h3-12,19,22-23H,13-18H2,1-2H3,(H,29,35)(H3,28,30,31,32,33,34)/t19-,22?,23?/m0/s1
InChIKeyRPXDSGUNFNBTML-BVVFMGSASA-N
XLogP4.42
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide (CID 59242510) is N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is CNc1nc(NC[C@H](C)c2ccccc2)nc(NC2CCC(C(=O)NCc3ccccc3)CC2)n1.
What is the InChIKey of N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is RPXDSGUNFNBTML-BVVFMGSASA-N. The full InChI is InChI=1S/C27H35N7O/c1-19(21-11-7-4-8-12-21)17-30-26-32-25(28-2)33-27(34-26)31-23-15-13-22(14-16-23)24(35)29-18-20-9-5-3-6-10-20/h3-12,19,22-23H,13-18H2,1-2H3,(H,29,35)(H3,28,30,31,32,33,34)/t19-,22?,23?/m0/s1.
What are the key properties of N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide?
N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 473.63 g/mol, XLogP of 4.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[4-(methylamino)-6-[[(2R)-2-phenylpropyl]amino]-1,3,5-triazin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 59242510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).