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

C30H38ClN11O2 — CID 45263750

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

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride (PubChem CID 45263750) has the molecular formula C30H38ClN11O2 and a molecular weight of 620.16 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]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
• PubChem CID: 45263750
• Molecular Formula: C30H38ClN11O2
• Molecular Weight: 620.16 g/mol
• Exact Mass: 619.29
• IUPAC Name: N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride
• SMILES: Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C30H37N11O2.ClH/c31-18-11-19(32)14-40(13-18)29-37-28(38-30(39-29)41-15-20(33)12-21(34)16-41)36-23-8-6-22(7-9-23)35-27(43)25-10-5-17-3-1-2-4-24(17)26(25)42;/h1-10,18-21,42H,11-16,31-34H2,(H,35,43)(H,36,37,38,39);1H/t18-,19+,20-,21+
• InChIKey: VYXAIFMBCUTMKW-FZPKMPHISA-N
• XLogP: 1.88
• TPSA: 210.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.16
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?

The IUPAC name of N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride (CID 45263750) is N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride.

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]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?

The canonical SMILES for N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4ccc5ccccc5c4O)cc3)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]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?

The InChIKey is VYXAIFMBCUTMKW-FZPKMPHISA-N. The full InChI is InChI=1S/C30H37N11O2.ClH/c31-18-11-19(32)14-40(13-18)29-37-28(38-30(39-29)41-15-20(33)12-21(34)16-41)36-23-8-6-22(7-9-23)35-27(43)25-10-5-17-3-1-2-4-24(17)26(25)42;/h1-10,18-21,42H,11-16,31-34H2,(H,35,43)(H,36,37,38,39);1H/t18-,19+,20-,21+;.

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]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride?

N-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride has a molecular weight of 620.16 g/mol, XLogP of 1.88, 6 rotatable bonds, 7 hydrogen bond donors, and 12 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]phenyl]-1-hydroxynaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 45263750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).