3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide

C28H36FN11O2 — CID 58949280

IUPAC3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C28H36FN11O2/c29-22-3-1-2-4-23(22)35-25(42)11-24(41)16-5-7-21(8-6-16)34-26-36-27(39-12-17(30)9-18(31)13-39)38-28(37-26)40-14-19(32)10-20(33)15-40/h1-8,17-20H,9-15,30-33H2,(H,35,42)(H,34,36,37,38)/t17-,18+,19-,20+
InChIKeyZRWKKOHQSCMHQH-FGYAAKKASA-N
MW577.67 g/mol
LogP0.70
Rot. Bonds8

About 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide

3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide (PubChem CID 58949280) has the molecular formula C28H36FN11O2 and a molecular weight of 577.67 g/mol. Its IUPAC name is 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide
PubChem CID58949280
Molecular FormulaC28H36FN11O2
Molecular Weight577.67 g/mol
Exact Mass577.30
IUPAC Name3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C28H36FN11O2/c29-22-3-1-2-4-23(22)35-25(42)11-24(41)16-5-7-21(8-6-16)34-26-36-27(39-12-17(30)9-18(31)13-39)38-28(37-26)40-14-19(32)10-20(33)15-40/h1-8,17-20H,9-15,30-33H2,(H,35,42)(H,34,36,37,38)/t17-,18+,19-,20+
InChIKeyZRWKKOHQSCMHQH-FGYAAKKASA-N
XLogP0.70
TPSA207.43 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 50.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide (CID 58949280) is 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccccc4F)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide?
The InChIKey is ZRWKKOHQSCMHQH-FGYAAKKASA-N. The full InChI is InChI=1S/C28H36FN11O2/c29-22-3-1-2-4-23(22)35-25(42)11-24(41)16-5-7-21(8-6-16)34-26-36-27(39-12-17(30)9-18(31)13-39)38-28(37-26)40-14-19(32)10-20(33)15-40/h1-8,17-20H,9-15,30-33H2,(H,35,42)(H,34,36,37,38)/t17-,18+,19-,20+.
What are the key properties of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide?
3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide has a molecular weight of 577.67 g/mol, XLogP of 0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(2-fluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 58949280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).