N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide

C27H35N13O2 — CID 11180647

IUPACN-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc5nc[nH]c5c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C27H35N13O2/c28-14-5-15(29)10-39(9-14)26-36-25(37-27(38-26)40-11-16(30)6-17(31)12-40)35-19-1-3-20(23(41)8-19)24(42)34-18-2-4-21-22(7-18)33-13-32-21/h1-4,7-8,13-17,41H,5-6,9-12,28-31H2,(H,32,33)(H,34,42)(H,35,36,37,38)/t14-,15+,16-,17+
InChIKeyCAIWXFHXTVYACP-WNKDZCFJSA-N
MW573.67 g/mol
LogP0.18
Rot. Bonds6

About N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide

N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide (PubChem CID 11180647) has the molecular formula C27H35N13O2 and a molecular weight of 573.67 g/mol. Its IUPAC name is N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide
PubChem CID11180647
Molecular FormulaC27H35N13O2
Molecular Weight573.67 g/mol
Exact Mass573.30
IUPAC NameN-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc5nc[nH]c5c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C27H35N13O2/c28-14-5-15(29)10-39(9-14)26-36-25(37-27(38-26)40-11-16(30)6-17(31)12-40)35-19-1-3-20(23(41)8-19)24(42)34-18-2-4-21-22(7-18)33-13-32-21/h1-4,7-8,13-17,41H,5-6,9-12,28-31H2,(H,32,33)(H,34,42)(H,35,36,37,38)/t14-,15+,16-,17+
InChIKeyCAIWXFHXTVYACP-WNKDZCFJSA-N
XLogP0.18
TPSA239.27 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 50.18
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide?
The IUPAC name of N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide (CID 11180647) is N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide.
What is the SMILES notation for N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide?
The canonical SMILES for N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc5nc[nH]c5c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide?
The InChIKey is CAIWXFHXTVYACP-WNKDZCFJSA-N. The full InChI is InChI=1S/C27H35N13O2/c28-14-5-15(29)10-39(9-14)26-36-25(37-27(38-26)40-11-16(30)6-17(31)12-40)35-19-1-3-20(23(41)8-19)24(42)34-18-2-4-21-22(7-18)33-13-32-21/h1-4,7-8,13-17,41H,5-6,9-12,28-31H2,(H,32,33)(H,34,42)(H,35,36,37,38)/t14-,15+,16-,17+.
What are the key properties of N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide?
N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide has a molecular weight of 573.67 g/mol, XLogP of 0.18, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-benzimidazol-5-yl)-4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxybenzamide is sourced from PubChem (CID 11180647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).