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

C19H31N7O4 — CID 87263789

IUPACN-[(2S)-2-[[(4-cyclopropyl-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(C2CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C19H31N7O4/c1-2-3-4-5-15(12-26(29)13-27)17(28)23-24-18-20-16(14-6-7-14)21-19(22-18)25-8-10-30-11-9-25/h13-15,29H,2-12H2,1H3,(H,23,28)(H,20,21,22,24)/t15-/m0/s1
InChIKeyMKUTYSDFJKJVFV-HNNXBMFYSA-N
MW421.50 g/mol
LogP1.07
Rot. Bonds12

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

N-[(2S)-2-[[(4-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 87263789) has the molecular formula C19H31N7O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[(2S)-2-[[(4-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-[[(4-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID87263789
Molecular FormulaC19H31N7O4
Molecular Weight421.50 g/mol
Exact Mass421.24
IUPAC NameN-[(2S)-2-[[(4-cyclopropyl-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(C2CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C19H31N7O4/c1-2-3-4-5-15(12-26(29)13-27)17(28)23-24-18-20-16(14-6-7-14)21-19(22-18)25-8-10-30-11-9-25/h13-15,29H,2-12H2,1H3,(H,23,28)(H,20,21,22,24)/t15-/m0/s1
InChIKeyMKUTYSDFJKJVFV-HNNXBMFYSA-N
XLogP1.07
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-[[(4-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 87263789) is N-[(2S)-2-[[(4-cyclopropyl-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-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-[[(4-cyclopropyl-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(C2CC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[(2S)-2-[[(4-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is MKUTYSDFJKJVFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N7O4/c1-2-3-4-5-15(12-26(29)13-27)17(28)23-24-18-20-16(14-6-7-14)21-19(22-18)25-8-10-30-11-9-25/h13-15,29H,2-12H2,1H3,(H,23,28)(H,20,21,22,24)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-[[(4-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2S)-2-[[(4-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 421.50 g/mol, XLogP of 1.07, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[(4-cyclopropyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 87263789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).