2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine
C50H63N13O3 — CID 123728825
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine
SMILESCC(C)Oc1ccc(N)c(NC(C)c2cccc(-c3cc(OC4CCCC4)nc(NC(C)c4cccc(-c5cc(OC6CCN(C)CC6)nc(NC(C)c6ccccn6)c5N)n4)c3N)n2)n1
InChIInChI=1S/C50H63N13O3/c1-29(2)64-43-21-20-37(51)48(60-43)55-31(4)39-16-11-18-41(58-39)35-27-44(65-33-13-7-8-14-33)61-50(47(35)53)57-32(5)40-17-12-19-42(59-40)36-28-45(66-34-22-25-63(6)26-23-34)62-49(46(36)52)56-30(3)38-15-9-10-24-54-38/h9-12,15-21,24,27-34H,7-8,13-14,22-23,25-26,51-53H2,1-6H3,(H,55,60)(H,56,62)(H,57,61)
InChIKeyYFOGUFDRZINXBX-UHFFFAOYSA-N
MW894.14 g/mol
LogP9.24
Rot. Bonds17
About 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine
2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine (PubChem CID 123728825) has the molecular formula C50H63N13O3 and a molecular weight of 894.14 g/mol. Its IUPAC name is 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine.
Molecular Properties
| Compound Name | 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine |
|---|---|
| PubChem CID | 123728825 |
| Molecular Formula | C50H63N13O3 |
| Molecular Weight | 894.14 g/mol |
| Exact Mass | 893.52 |
| IUPAC Name | 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine |
| SMILES | CC(C)Oc1ccc(N)c(NC(C)c2cccc(-c3cc(OC4CCCC4)nc(NC(C)c4cccc(-c5cc(OC6CCN(C)CC6)nc(NC(C)c6ccccn6)c5N)n4)c3N)n2)n1 |
| InChI | InChI=1S/C50H63N13O3/c1-29(2)64-43-21-20-37(51)48(60-43)55-31(4)39-16-11-18-41(58-39)35-27-44(65-33-13-7-8-14-33)61-50(47(35)53)57-32(5)40-17-12-19-42(59-40)36-28-45(66-34-22-25-63(6)26-23-34)62-49(46(36)52)56-30(3)38-15-9-10-24-54-38/h9-12,15-21,24,27-34H,7-8,13-14,22-23,25-26,51-53H2,1-6H3,(H,55,60)(H,56,62)(H,57,61) |
| InChIKey | YFOGUFDRZINXBX-UHFFFAOYSA-N |
| XLogP | 9.24 |
| TPSA | 222.42 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 66 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 894.14 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 16 |
Frequently Asked Questions
What is the IUPAC name of 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine?
The IUPAC name of 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine (CID 123728825) is 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine.
What is the SMILES notation for 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine?
The canonical SMILES for 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine is CC(C)Oc1ccc(N)c(NC(C)c2cccc(-c3cc(OC4CCCC4)nc(NC(C)c4cccc(-c5cc(OC6CCN(C)CC6)nc(NC(C)c6ccccn6)c5N)n4)c3N)n2)n1.
What is the InChIKey of 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine?
The InChIKey is YFOGUFDRZINXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N13O3/c1-29(2)64-43-21-20-37(51)48(60-43)55-31(4)39-16-11-18-41(58-39)35-27-44(65-33-13-7-8-14-33)61-50(47(35)53)57-32(5)40-17-12-19-42(59-40)36-28-45(66-34-22-25-63(6)26-23-34)62-49(46(36)52)56-30(3)38-15-9-10-24-54-38/h9-12,15-21,24,27-34H,7-8,13-14,22-23,25-26,51-53H2,1-6H3,(H,55,60)(H,56,62)(H,57,61).
What are the key properties of 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine?
2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine has a molecular weight of 894.14 g/mol, XLogP of 9.24, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine is sourced from PubChem (CID 123728825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 123728825 — identifiers, structure, computed properties (public domain)
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