N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide

C25H33ClN12O3 — CID 24857898

IUPACN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cc(Cl)c[nH]c4=O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C25H33ClN12O3/c26-12-3-18(21(40)31-7-12)22(41)33-19-2-1-17(6-20(19)39)32-23-34-24(37-8-13(27)4-14(28)9-37)36-25(35-23)38-10-15(29)5-16(30)11-38/h1-3,6-7,13-16,39H,4-5,8-11,27-30H2,(H,31,40)(H,33,41)(H,32,34,35,36)/t13-,14+,15-,16+
InChIKeyHITYNAMGKQYZHZ-GEEKYZPCSA-N
MW585.07 g/mol
LogP-0.36
Rot. Bonds6

About N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 24857898) has the molecular formula C25H33ClN12O3 and a molecular weight of 585.07 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide
PubChem CID24857898
Molecular FormulaC25H33ClN12O3
Molecular Weight585.07 g/mol
Exact Mass584.25
IUPAC NameN-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cc(Cl)c[nH]c4=O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C25H33ClN12O3/c26-12-3-18(21(40)31-7-12)22(41)33-19-2-1-17(6-20(19)39)32-23-34-24(37-8-13(27)4-14(28)9-37)36-25(35-23)38-10-15(29)5-16(30)11-38/h1-3,6-7,13-16,39H,4-5,8-11,27-30H2,(H,31,40)(H,33,41)(H,32,34,35,36)/t13-,14+,15-,16+
InChIKeyHITYNAMGKQYZHZ-GEEKYZPCSA-N
XLogP-0.36
TPSA243.45 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 5-0.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide (CID 24857898) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cc(Cl)c[nH]c4=O)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is HITYNAMGKQYZHZ-GEEKYZPCSA-N. The full InChI is InChI=1S/C25H33ClN12O3/c26-12-3-18(21(40)31-7-12)22(41)33-19-2-1-17(6-20(19)39)32-23-34-24(37-8-13(27)4-14(28)9-37)36-25(35-23)38-10-15(29)5-16(30)11-38/h1-3,6-7,13-16,39H,4-5,8-11,27-30H2,(H,31,40)(H,33,41)(H,32,34,35,36)/t13-,14+,15-,16+.
What are the key properties of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide?
N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 585.07 g/mol, XLogP of -0.36, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 24857898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).