N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

C18H32N8O4 — CID 87263949

IUPACN-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1nc(NCC)nc(N2CCOCC2)n1
InChIInChI=1S/C18H32N8O4/c1-3-5-6-7-14(12-26(29)13-27)15(28)23-24-17-20-16(19-4-2)21-18(22-17)25-8-10-30-11-9-25/h13-14,29H,3-12H2,1-2H3,(H,23,28)(H2,19,20,21,22,24)/t14-/m0/s1
InChIKeyIWMOLXOJOXIQCO-AWEZNQCLSA-N
MW424.51 g/mol
LogP0.63
Rot. Bonds13

About N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 87263949) has the molecular formula C18H32N8O4 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID87263949
Molecular FormulaC18H32N8O4
Molecular Weight424.51 g/mol
Exact Mass424.25
IUPAC NameN-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1nc(NCC)nc(N2CCOCC2)n1
InChIInChI=1S/C18H32N8O4/c1-3-5-6-7-14(12-26(29)13-27)15(28)23-24-17-20-16(19-4-2)21-18(22-17)25-8-10-30-11-9-25/h13-14,29H,3-12H2,1-2H3,(H,23,28)(H2,19,20,21,22,24)/t14-/m0/s1
InChIKeyIWMOLXOJOXIQCO-AWEZNQCLSA-N
XLogP0.63
TPSA144.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 87263949) is N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCC[C@@H](CN(O)C=O)C(=O)NNc1nc(NCC)nc(N2CCOCC2)n1.
What is the InChIKey of N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is IWMOLXOJOXIQCO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H32N8O4/c1-3-5-6-7-14(12-26(29)13-27)15(28)23-24-17-20-16(19-4-2)21-18(22-17)25-8-10-30-11-9-25/h13-14,29H,3-12H2,1-2H3,(H,23,28)(H2,19,20,21,22,24)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 424.51 g/mol, XLogP of 0.63, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 87263949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).