About N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide
N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (PubChem CID 129135904) has the molecular formula C36H35N5O4
and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide |
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| PubChem CID | 129135904 |
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| Molecular Formula | C36H35N5O4 |
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| Molecular Weight | 601.71 g/mol |
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| Exact Mass | 601.27 |
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| IUPAC Name | N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide |
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| SMILES | COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3)c2)ccn1 |
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| InChI | InChI=1S/C36H35N5O4/c1-23-3-5-26(6-4-23)31-21-41(20-24-12-15-45-16-13-24)22-32(34(31)42)36(43)40-29-9-7-25(8-10-29)30-17-28(19-39-35(30)37)27-11-14-38-33(18-27)44-2/h3-11,14,17-19,21-22,24H,12-13,15-16,20H2,1-2H3,(H2,37,39)(H,40,43) |
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| InChIKey | LGWOKPLTMXFKLZ-UHFFFAOYSA-N |
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| XLogP | 6.22 |
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| TPSA | 121.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.71 |
| LogP ≤ 5 | 6.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide (CID 129135904) is N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is COc1cc(-c2cnc(N)c(-c3ccc(NC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)cc3)c2)ccn1.
What is the InChIKey of N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
The InChIKey is LGWOKPLTMXFKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4/c1-23-3-5-26(6-4-23)31-21-41(20-24-12-15-45-16-13-24)22-32(34(31)42)36(43)40-29-9-7-25(8-10-29)30-17-28(19-39-35(30)37)27-11-14-38-33(18-27)44-2/h3-11,14,17-19,21-22,24H,12-13,15-16,20H2,1-2H3,(H2,37,39)(H,40,43).
What are the key properties of N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide?
N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide has a molecular weight of 601.71 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-amino-5-(2-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 129135904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).