N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride

C31H38ClN13O2 — CID 45263743

About N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride

N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride (PubChem CID 45263743) has the molecular formula C31H38ClN13O2 and a molecular weight of 660.19 g/mol. Its IUPAC name is N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride
• PubChem CID: 45263743
• Molecular Formula: C31H38ClN13O2
• Molecular Weight: 660.19 g/mol
• Exact Mass: 659.30
• IUPAC Name: N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride
• SMILES: Cl.N[C@@H]1C[C@H](N)CN(c2nc(N3C[C@H](N)C[C@H](N)C3)c3[nH]c(Nc4ccc(NC(=O)c5ccc6cccnc6c5O)cc4)nc3n2)C1
• InChI: InChI=1S/C31H37N13O2.ClH/c32-17-10-18(33)13-43(12-17)28-25-27(41-31(42-28)44-14-19(34)11-20(35)15-44)40-30(39-25)38-22-6-4-21(5-7-22)37-29(46)23-8-3-16-2-1-9-36-24(16)26(23)45;/h1-9,17-20,45H,10-15,32-35H2,(H,37,46)(H2,38,39,40,41,42);1H/t17-,18+,19-,20+
• InChIKey: GCFSFFQBSAAHSX-IGDLELKWSA-N
• XLogP: 1.75
• TPSA: 239.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.19
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride?

The IUPAC name of N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride (CID 45263743) is N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride.

What is the SMILES notation for N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride?

The canonical SMILES for N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(N3C[C@H](N)C[C@H](N)C3)c3[nH]c(Nc4ccc(NC(=O)c5ccc6cccnc6c5O)cc4)nc3n2)C1.

What is the InChIKey of N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride?

The InChIKey is GCFSFFQBSAAHSX-IGDLELKWSA-N. The full InChI is InChI=1S/C31H37N13O2.ClH/c32-17-10-18(33)13-43(12-17)28-25-27(41-31(42-28)44-14-19(34)11-20(35)15-44)40-30(39-25)38-22-6-4-21(5-7-22)37-29(46)23-8-3-16-2-1-9-36-24(16)26(23)45;/h1-9,17-20,45H,10-15,32-35H2,(H,37,46)(H2,38,39,40,41,42);1H/t17-,18+,19-,20+;.

What are the key properties of N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride?

N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride has a molecular weight of 660.19 g/mol, XLogP of 1.75, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-7H-purin-8-yl]amino]phenyl]-8-hydroxyquinoline-7-carboxamide;hydrochloride is sourced from PubChem (CID 45263743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).