About 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide
2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide (PubChem CID 159188840) has the molecular formula C29H30ClFN6O2
and a molecular weight of 549.05 g/mol. Its IUPAC name is 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide |
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| PubChem CID | 159188840 |
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| Molecular Formula | C29H30ClFN6O2 |
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| Molecular Weight | 549.05 g/mol |
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| Exact Mass | 548.21 |
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| IUPAC Name | 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide |
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| SMILES | CN(C(=O)CN)C1CN(c2nc(N3CCCCC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1 |
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| InChI | InChI=1S/C29H30ClFN6O2/c1-35(24(39)14-32)18-15-37(16-18)29-33-27-22(28(34-29)36-9-5-2-6-10-36)13-23(30)25(26(27)31)21-12-19(38)11-17-7-3-4-8-20(17)21/h3-4,7-8,11-13,18,38H,2,5-6,9-10,14-16,32H2,1H3 |
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| InChIKey | KNVDRLNFMZDULZ-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 98.82 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.05 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide (CID 159188840) is 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide is CN(C(=O)CN)C1CN(c2nc(N3CCCCC3)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.
What is the InChIKey of 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide?
The InChIKey is KNVDRLNFMZDULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O2/c1-35(24(39)14-32)18-15-37(16-18)29-33-27-22(28(34-29)36-9-5-2-6-10-36)13-23(30)25(26(27)31)21-12-19(38)11-17-7-3-4-8-20(17)21/h3-4,7-8,11-13,18,38H,2,5-6,9-10,14-16,32H2,1H3.
What are the key properties of 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide?
2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide has a molecular weight of 549.05 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 159188840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).