About N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide (PubChem CID 56954142) has the molecular formula C34H40FN7O
and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide.
Molecular Properties
| Compound Name | N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide |
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| PubChem CID | 56954142 |
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| Molecular Formula | C34H40FN7O |
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| Molecular Weight | 581.74 g/mol |
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| Exact Mass | 581.33 |
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| IUPAC Name | N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide |
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| SMILES | Cc1ccc2nc(N3CCNC(C)C3)nc(NCc3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)c2c1 |
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| InChI | InChI=1S/C34H40FN7O/c1-23-3-12-31-30(19-23)32(40-34(39-31)42-18-15-36-24(2)21-42)37-20-25-4-8-27(9-5-25)33(43)38-29-13-16-41(17-14-29)22-26-6-10-28(35)11-7-26/h3-12,19,24,29,36H,13-18,20-22H2,1-2H3,(H,38,43)(H,37,39,40) |
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| InChIKey | BDMDIJOFUXIRPP-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 85.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 581.74 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide (CID 56954142) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide is Cc1ccc2nc(N3CCNC(C)C3)nc(NCc3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cc3)c2c1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide?
The InChIKey is BDMDIJOFUXIRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN7O/c1-23-3-12-31-30(19-23)32(40-34(39-31)42-18-15-36-24(2)21-42)37-20-25-4-8-27(9-5-25)33(43)38-29-13-16-41(17-14-29)22-26-6-10-28(35)11-7-26/h3-12,19,24,29,36H,13-18,20-22H2,1-2H3,(H,38,43)(H,37,39,40).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide has a molecular weight of 581.74 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-[[[6-methyl-2-(3-methylpiperazin-1-yl)quinazolin-4-yl]amino]methyl]benzamide is sourced from PubChem (CID 56954142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).