About N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide
N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide (PubChem CID 178157954) has the molecular formula C28H35N7O3
and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide.
Molecular Properties
| Compound Name | N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide |
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| PubChem CID | 178157954 |
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| Molecular Formula | C28H35N7O3 |
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| Molecular Weight | 517.63 g/mol |
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| Exact Mass | 517.28 |
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| IUPAC Name | N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide |
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| SMILES | Cn1cc(NC(=O)C(CC2CCCC2)NC(=O)c2cccc(Nc3cccnc3N3CCOCC3)c2)cn1 |
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| InChI | InChI=1S/C28H35N7O3/c1-34-19-23(18-30-34)32-28(37)25(16-20-6-2-3-7-20)33-27(36)21-8-4-9-22(17-21)31-24-10-5-11-29-26(24)35-12-14-38-15-13-35/h4-5,8-11,17-20,25,31H,2-3,6-7,12-16H2,1H3,(H,32,37)(H,33,36) |
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| InChIKey | AGZAVLDRRKMYOY-UHFFFAOYSA-N |
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| XLogP | 3.71 |
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| TPSA | 113.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.63 |
| LogP ≤ 5 | 3.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide?
The IUPAC name of N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide (CID 178157954) is N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide.
What is the SMILES notation for N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide?
The canonical SMILES for N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide is Cn1cc(NC(=O)C(CC2CCCC2)NC(=O)c2cccc(Nc3cccnc3N3CCOCC3)c2)cn1.
What is the InChIKey of N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide?
The InChIKey is AGZAVLDRRKMYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-34-19-23(18-30-34)32-28(37)25(16-20-6-2-3-7-20)33-27(36)21-8-4-9-22(17-21)31-24-10-5-11-29-26(24)35-12-14-38-15-13-35/h4-5,8-11,17-20,25,31H,2-3,6-7,12-16H2,1H3,(H,32,37)(H,33,36).
What are the key properties of N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide?
N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide has a molecular weight of 517.63 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-3-[(2-morpholin-4-yl-3-pyridinyl)amino]benzamide is sourced from PubChem (CID 178157954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).