N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide

C27H32N10O2 — CID 58948973

About N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide

N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 58948973) has the molecular formula C27H32N10O2 and a molecular weight of 528.62 g/mol. Its IUPAC name is N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide
• PubChem CID: 58948973
• Molecular Formula: C27H32N10O2
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.27
• IUPAC Name: N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide
• SMILES: NCCNc1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1
• InChI: InChI=1S/C27H32N10O2/c28-11-12-31-25-34-26(36-27(35-25)37-14-17(29)13-18(30)15-37)33-20-8-6-19(7-9-20)32-24(39)22-10-5-16-3-1-2-4-21(16)23(22)38/h1-10,17-18,38H,11-15,28-30H2,(H,32,39)(H2,31,33,34,35,36)/t17-,18+
• InChIKey: DNTBNMRRAUEVLY-HDICACEKSA-N
• XLogP: 1.96
• TPSA: 193.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide?

The IUPAC name of N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide (CID 58948973) is N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide?

The canonical SMILES for N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide is NCCNc1nc(Nc2ccc(NC(=O)c3ccc4ccccc4c3O)cc2)nc(N2C[C@H](N)C[C@H](N)C2)n1.

What is the InChIKey of N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide?

The InChIKey is DNTBNMRRAUEVLY-HDICACEKSA-N. The full InChI is InChI=1S/C27H32N10O2/c28-11-12-31-25-34-26(36-27(35-25)37-14-17(29)13-18(30)15-37)33-20-8-6-19(7-9-20)32-24(39)22-10-5-16-3-1-2-4-21(16)23(22)38/h1-10,17-18,38H,11-15,28-30H2,(H,32,39)(H2,31,33,34,35,36)/t17-,18+.

What are the key properties of N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide?

N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 528.62 g/mol, XLogP of 1.96, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(2-aminoethylamino)-6-[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 58948973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).