About 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (PubChem CID 155756693) has the molecular formula C33H29ClN6O2
and a molecular weight of 577.09 g/mol. Its IUPAC name is 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.
Molecular Properties
| Compound Name | 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one |
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| PubChem CID | 155756693 |
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| Molecular Formula | C33H29ClN6O2 |
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| Molecular Weight | 577.09 g/mol |
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| Exact Mass | 576.20 |
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| IUPAC Name | 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one |
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| SMILES | C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc(C(C)(C)C)nc3)c2c(=O)n1-c1ccccc1 |
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| InChI | InChI=1S/C33H29ClN6O2/c1-19(39-31-27-24(41)15-16-35-30(27)37-18-38-31)29-28(34)23-12-8-11-22(20-13-14-25(36-17-20)33(2,3)4)26(23)32(42)40(29)21-9-6-5-7-10-21/h5-19H,1-4H3,(H2,35,37,38,39,41)/t19-/m0/s1 |
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| InChIKey | JBYBYEAOQZFPFG-IBGZPJMESA-N |
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| XLogP | 6.81 |
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| TPSA | 105.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 577.09 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The IUPAC name of 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one (CID 155756693) is 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The canonical SMILES for 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is C[C@H](Nc1ncnc2[nH]ccc(=O)c12)c1c(Cl)c2cccc(-c3ccc(C(C)(C)C)nc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
The InChIKey is JBYBYEAOQZFPFG-IBGZPJMESA-N. The full InChI is InChI=1S/C33H29ClN6O2/c1-19(39-31-27-24(41)15-16-35-30(27)37-18-38-31)29-28(34)23-12-8-11-22(20-13-14-25(36-17-20)33(2,3)4)26(23)32(42)40(29)21-9-6-5-7-10-21/h5-19H,1-4H3,(H2,35,37,38,39,41)/t19-/m0/s1.
What are the key properties of 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one?
4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one has a molecular weight of 577.09 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[8-(6-tert-butyl-3-pyridinyl)-4-chloro-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one is sourced from PubChem (CID 155756693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).