4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide

C31H38N12O2 — CID 58948903

IUPAC4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(-c5ccccn5)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C31H38N12O2/c32-19-11-20(33)15-42(14-19)30-39-29(40-31(41-30)43-16-21(34)12-22(35)17-43)38-24-8-9-25(27(44)13-24)28(45)37-23-6-4-18(5-7-23)26-3-1-2-10-36-26/h1-10,13,19-22,44H,11-12,14-17,32-35H2,(H,37,45)(H,38,39,40,41)/t19-,20+,21-,22+
InChIKeyIRXUASNMWKBREP-COPRSSIGSA-N
MW610.73 g/mol
LogP1.36
Rot. Bonds7

About 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide

4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide (PubChem CID 58948903) has the molecular formula C31H38N12O2 and a molecular weight of 610.73 g/mol. Its IUPAC name is 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide
PubChem CID58948903
Molecular FormulaC31H38N12O2
Molecular Weight610.73 g/mol
Exact Mass610.32
IUPAC Name4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(-c5ccccn5)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C31H38N12O2/c32-19-11-20(33)15-42(14-19)30-39-29(40-31(41-30)43-16-21(34)12-22(35)17-43)38-24-8-9-25(27(44)13-24)28(45)37-23-6-4-18(5-7-23)26-3-1-2-10-36-26/h1-10,13,19-22,44H,11-12,14-17,32-35H2,(H,37,45)(H,38,39,40,41)/t19-,20+,21-,22+
InChIKeyIRXUASNMWKBREP-COPRSSIGSA-N
XLogP1.36
TPSA223.48 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 51.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide with MolForge

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Related Compounds

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CID 117972537
CID 117972537
CID 117972667
CID 117972667
CID 207564
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CID 127024716
CID 127024716
CID 135429397
CID 135429397
CID 135429452
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CID 135429453
CID 135429453

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide?
The IUPAC name of 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide (CID 58948903) is 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide.
What is the SMILES notation for 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide?
The canonical SMILES for 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(-c5ccccn5)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide?
The InChIKey is IRXUASNMWKBREP-COPRSSIGSA-N. The full InChI is InChI=1S/C31H38N12O2/c32-19-11-20(33)15-42(14-19)30-39-29(40-31(41-30)43-16-21(34)12-22(35)17-43)38-24-8-9-25(27(44)13-24)28(45)37-23-6-4-18(5-7-23)26-3-1-2-10-36-26/h1-10,13,19-22,44H,11-12,14-17,32-35H2,(H,37,45)(H,38,39,40,41)/t19-,20+,21-,22+.
What are the key properties of 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide?
4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide has a molecular weight of 610.73 g/mol, XLogP of 1.36, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-(4-pyridin-2-ylphenyl)benzamide is sourced from PubChem (CID 58948903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).